第六组黄苑 林则仁 谢志坚 王钦 张若曦

Outline

I Introduction

II Structure of polycrystalline graphene

III Transport properties

IV Perspectives

Typical films of graphene of wafer scale or larger size produced by CVD are polycrystalline----that is composed of single-crystalline domains of varying lattice orientation

Structure of polycrystalline graphene

1Topological defects

2Grain boundary energies and out-of-plane deformation

3Transformation of topological defects

Disclinations and dislocationsbull a

bull a

bull PHYSICAL REVIEW B 81 195420 111308820101113088 bull PhysRev78275 1950

O Lehtinen S Kurasch AV Krasheninnikov et al NATURE COMMUNICATIONS 2014 4 2098

Transformation---climb and glide

Climb

Glide(StonendashWales transformation)

bull a

Transport properties

bull 1Experiment

bull 2 Theory A Single GB phenomena B Cooperative GBs phenomena

Experiment

Experimental setup

1 DF-TEM2 In situ transport

measurement3 Subsequent Raman

AW Tsen L Brown MP Levendorf F Ghahari P Y Huang RW Havener CS Ruiz-Vargas DA Muller P Kim and J Park Science 336 1143 (2012)

Transport phenomena ambiguities and discrepancies

inter-grainOtherwise intra-grainHigher electrical resistance

Enhance the conductance

Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)

Theory

Single GB phenomena energy filter

grain boundaryElastic transmission conservation

Single GB phenomena energy filter

119864119892 1 1119890119881

OV Yazyev and SG Louie Nature Materials 9 806 (2010)

Single GB phenomena valley filter

Symmetry consideration

Ni (111)

J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)

Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization

1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring

D Gunlycke and CT White Physical Review Letters 106 136806 (2011)

Single GB phenomena valley filter

1 Localized states at the line defect2 Structural resonance topological

resonance3 Resonance back-scattering by the

localized states

JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)

Cooperative GBs phenomena scaling properties

Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity

local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site

mean quadratic displacement of the wave packet at energy

1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP

DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)

Cooperative GBs phenomena scaling properties

1 2D diffusion coefficient where 2 Weak anti-localization -gt weak

localization -gt strong (Anderson) localization

3 Scaling properties etc

Semi-classical quantitiesElastic mean free path Semi-classical conductivity

experiment Optimizing large-scale growth processes for increasing the size of

single-crystalline graphene Tailoring graphene by means of purposefully introducing and

manipulating topological disorder Atomic-precision engineering of individual topological defects to

use them as components of new nanoscale devices

theory

Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials

Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties

Perspective

Thanks for your attention

• Slide 1
• Outline
• Slide 3
• Structure of polycrystalline graphene
• Disclinations and dislocations
• Slide 6
• Slide 7
• Slide 8
• Slide 9
• Transformation---climb and glide
• Climb
• Glide(StonendashWales transformation)
• Transport properties
• Experiment
• Slide 15
• Slide 16
• Theory
• Slide 18
• Slide 19
• Slide 20
• Slide 21
• Slide 22
• Slide 23
• Slide 24
• Slide 25
• Slide 26

Outline

I Introduction

II Structure of polycrystalline graphene

III Transport properties

IV Perspectives

Typical films of graphene of wafer scale or larger size produced by CVD are polycrystalline----that is composed of single-crystalline domains of varying lattice orientation

Structure of polycrystalline graphene

1Topological defects

2Grain boundary energies and out-of-plane deformation

3Transformation of topological defects

Disclinations and dislocationsbull a

bull a

bull PHYSICAL REVIEW B 81 195420 111308820101113088 bull PhysRev78275 1950

O Lehtinen S Kurasch AV Krasheninnikov et al NATURE COMMUNICATIONS 2014 4 2098

Transformation---climb and glide

Climb

Glide(StonendashWales transformation)

bull a

Transport properties

bull 1Experiment

bull 2 Theory A Single GB phenomena B Cooperative GBs phenomena

Experiment

Experimental setup

1 DF-TEM2 In situ transport

measurement3 Subsequent Raman

AW Tsen L Brown MP Levendorf F Ghahari P Y Huang RW Havener CS Ruiz-Vargas DA Muller P Kim and J Park Science 336 1143 (2012)

Transport phenomena ambiguities and discrepancies

inter-grainOtherwise intra-grainHigher electrical resistance

Enhance the conductance

Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)

Theory

Single GB phenomena energy filter

grain boundaryElastic transmission conservation

Single GB phenomena energy filter

119864119892 1 1119890119881

OV Yazyev and SG Louie Nature Materials 9 806 (2010)

Single GB phenomena valley filter

Symmetry consideration

Ni (111)

J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)

Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization

1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring

D Gunlycke and CT White Physical Review Letters 106 136806 (2011)

Single GB phenomena valley filter

1 Localized states at the line defect2 Structural resonance topological

resonance3 Resonance back-scattering by the

localized states

JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)

Cooperative GBs phenomena scaling properties

Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity

local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site

mean quadratic displacement of the wave packet at energy

1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP

DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)

Cooperative GBs phenomena scaling properties

1 2D diffusion coefficient where 2 Weak anti-localization -gt weak

localization -gt strong (Anderson) localization

3 Scaling properties etc

Semi-classical quantitiesElastic mean free path Semi-classical conductivity

experiment Optimizing large-scale growth processes for increasing the size of

single-crystalline graphene Tailoring graphene by means of purposefully introducing and

manipulating topological disorder Atomic-precision engineering of individual topological defects to

use them as components of new nanoscale devices

theory

Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials

Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties

Perspective

Thanks for your attention

• Slide 1
• Outline
• Slide 3
• Structure of polycrystalline graphene
• Disclinations and dislocations
• Slide 6
• Slide 7
• Slide 8
• Slide 9
• Transformation---climb and glide
• Climb
• Glide(StonendashWales transformation)
• Transport properties
• Experiment
• Slide 15
• Slide 16
• Theory
• Slide 18
• Slide 19
• Slide 20
• Slide 21
• Slide 22
• Slide 23
• Slide 24
• Slide 25
• Slide 26

Typical films of graphene of wafer scale or larger size produced by CVD are polycrystalline----that is composed of single-crystalline domains of varying lattice orientation

Structure of polycrystalline graphene

1Topological defects

2Grain boundary energies and out-of-plane deformation

3Transformation of topological defects

Disclinations and dislocationsbull a

bull a

bull PHYSICAL REVIEW B 81 195420 111308820101113088 bull PhysRev78275 1950

O Lehtinen S Kurasch AV Krasheninnikov et al NATURE COMMUNICATIONS 2014 4 2098

Transformation---climb and glide

Climb

Glide(StonendashWales transformation)

bull a

Transport properties

bull 1Experiment

bull 2 Theory A Single GB phenomena B Cooperative GBs phenomena

Experiment

Experimental setup

1 DF-TEM2 In situ transport

measurement3 Subsequent Raman

AW Tsen L Brown MP Levendorf F Ghahari P Y Huang RW Havener CS Ruiz-Vargas DA Muller P Kim and J Park Science 336 1143 (2012)

Transport phenomena ambiguities and discrepancies

inter-grainOtherwise intra-grainHigher electrical resistance

Enhance the conductance

Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)

Theory

Single GB phenomena energy filter

grain boundaryElastic transmission conservation

Single GB phenomena energy filter

119864119892 1 1119890119881

OV Yazyev and SG Louie Nature Materials 9 806 (2010)

Single GB phenomena valley filter

Symmetry consideration

Ni (111)

J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)

Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization

1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring

D Gunlycke and CT White Physical Review Letters 106 136806 (2011)

Single GB phenomena valley filter

1 Localized states at the line defect2 Structural resonance topological

resonance3 Resonance back-scattering by the

localized states

JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)

Cooperative GBs phenomena scaling properties

Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity

local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site

mean quadratic displacement of the wave packet at energy

1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP

DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)

Cooperative GBs phenomena scaling properties

1 2D diffusion coefficient where 2 Weak anti-localization -gt weak

localization -gt strong (Anderson) localization

3 Scaling properties etc

Semi-classical quantitiesElastic mean free path Semi-classical conductivity

experiment Optimizing large-scale growth processes for increasing the size of

single-crystalline graphene Tailoring graphene by means of purposefully introducing and

manipulating topological disorder Atomic-precision engineering of individual topological defects to

use them as components of new nanoscale devices

theory

Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials

Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties

Perspective

Thanks for your attention

• Slide 1
• Outline
• Slide 3
• Structure of polycrystalline graphene
• Disclinations and dislocations
• Slide 6
• Slide 7
• Slide 8
• Slide 9
• Transformation---climb and glide
• Climb
• Glide(StonendashWales transformation)
• Transport properties
• Experiment
• Slide 15
• Slide 16
• Theory
• Slide 18
• Slide 19
• Slide 20
• Slide 21
• Slide 22
• Slide 23
• Slide 24
• Slide 25
• Slide 26

Structure of polycrystalline graphene

1Topological defects

2Grain boundary energies and out-of-plane deformation

3Transformation of topological defects

Disclinations and dislocationsbull a

bull a

bull PHYSICAL REVIEW B 81 195420 111308820101113088 bull PhysRev78275 1950

O Lehtinen S Kurasch AV Krasheninnikov et al NATURE COMMUNICATIONS 2014 4 2098

Transformation---climb and glide

Climb

Glide(StonendashWales transformation)

bull a

Transport properties

bull 1Experiment

bull 2 Theory A Single GB phenomena B Cooperative GBs phenomena

Experiment

Experimental setup

1 DF-TEM2 In situ transport

measurement3 Subsequent Raman

AW Tsen L Brown MP Levendorf F Ghahari P Y Huang RW Havener CS Ruiz-Vargas DA Muller P Kim and J Park Science 336 1143 (2012)

Transport phenomena ambiguities and discrepancies

inter-grainOtherwise intra-grainHigher electrical resistance

Enhance the conductance

Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)

Theory

Single GB phenomena energy filter

grain boundaryElastic transmission conservation

Single GB phenomena energy filter

119864119892 1 1119890119881

OV Yazyev and SG Louie Nature Materials 9 806 (2010)

Single GB phenomena valley filter

Symmetry consideration

Ni (111)

J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)

Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization

1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring

D Gunlycke and CT White Physical Review Letters 106 136806 (2011)

Single GB phenomena valley filter

1 Localized states at the line defect2 Structural resonance topological

resonance3 Resonance back-scattering by the

localized states

JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)

Cooperative GBs phenomena scaling properties

Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity

local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site

mean quadratic displacement of the wave packet at energy

1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP

DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)

Cooperative GBs phenomena scaling properties

1 2D diffusion coefficient where 2 Weak anti-localization -gt weak

localization -gt strong (Anderson) localization

3 Scaling properties etc

Semi-classical quantitiesElastic mean free path Semi-classical conductivity

experiment Optimizing large-scale growth processes for increasing the size of

single-crystalline graphene Tailoring graphene by means of purposefully introducing and

manipulating topological disorder Atomic-precision engineering of individual topological defects to

use them as components of new nanoscale devices

theory

Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials

Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties

Perspective

Thanks for your attention

• Slide 1
• Outline
• Slide 3
• Structure of polycrystalline graphene
• Disclinations and dislocations
• Slide 6
• Slide 7
• Slide 8
• Slide 9
• Transformation---climb and glide
• Climb
• Glide(StonendashWales transformation)
• Transport properties
• Experiment
• Slide 15
• Slide 16
• Theory
• Slide 18
• Slide 19
• Slide 20
• Slide 21
• Slide 22
• Slide 23
• Slide 24
• Slide 25
• Slide 26

Disclinations and dislocationsbull a

bull a

bull PHYSICAL REVIEW B 81 195420 111308820101113088 bull PhysRev78275 1950

O Lehtinen S Kurasch AV Krasheninnikov et al NATURE COMMUNICATIONS 2014 4 2098

Transformation---climb and glide

Climb

Glide(StonendashWales transformation)

bull a

Transport properties

bull 1Experiment

bull 2 Theory A Single GB phenomena B Cooperative GBs phenomena

Experiment

Experimental setup

1 DF-TEM2 In situ transport

measurement3 Subsequent Raman

AW Tsen L Brown MP Levendorf F Ghahari P Y Huang RW Havener CS Ruiz-Vargas DA Muller P Kim and J Park Science 336 1143 (2012)

Transport phenomena ambiguities and discrepancies

inter-grainOtherwise intra-grainHigher electrical resistance

Enhance the conductance

Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)

Theory

Single GB phenomena energy filter

grain boundaryElastic transmission conservation

Single GB phenomena energy filter

119864119892 1 1119890119881

OV Yazyev and SG Louie Nature Materials 9 806 (2010)

Single GB phenomena valley filter

Symmetry consideration

Ni (111)

J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)

Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization

1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring

D Gunlycke and CT White Physical Review Letters 106 136806 (2011)

Single GB phenomena valley filter

1 Localized states at the line defect2 Structural resonance topological

resonance3 Resonance back-scattering by the

localized states

JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)

Cooperative GBs phenomena scaling properties

Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity

local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site

mean quadratic displacement of the wave packet at energy

1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP

DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)

Cooperative GBs phenomena scaling properties

1 2D diffusion coefficient where 2 Weak anti-localization -gt weak

localization -gt strong (Anderson) localization

3 Scaling properties etc

Semi-classical quantitiesElastic mean free path Semi-classical conductivity

experiment Optimizing large-scale growth processes for increasing the size of

single-crystalline graphene Tailoring graphene by means of purposefully introducing and

manipulating topological disorder Atomic-precision engineering of individual topological defects to

use them as components of new nanoscale devices

theory

Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials

Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties

Perspective

Thanks for your attention

• Slide 1
• Outline
• Slide 3
• Structure of polycrystalline graphene
• Disclinations and dislocations
• Slide 6
• Slide 7
• Slide 8
• Slide 9
• Transformation---climb and glide
• Climb
• Glide(StonendashWales transformation)
• Transport properties
• Experiment
• Slide 15
• Slide 16
• Theory
• Slide 18
• Slide 19
• Slide 20
• Slide 21
• Slide 22
• Slide 23
• Slide 24
• Slide 25
• Slide 26

bull a

bull PHYSICAL REVIEW B 81 195420 111308820101113088 bull PhysRev78275 1950

O Lehtinen S Kurasch AV Krasheninnikov et al NATURE COMMUNICATIONS 2014 4 2098

Transformation---climb and glide

Climb

Glide(StonendashWales transformation)

bull a

Transport properties

bull 1Experiment

bull 2 Theory A Single GB phenomena B Cooperative GBs phenomena

Experiment

Experimental setup

1 DF-TEM2 In situ transport

measurement3 Subsequent Raman

AW Tsen L Brown MP Levendorf F Ghahari P Y Huang RW Havener CS Ruiz-Vargas DA Muller P Kim and J Park Science 336 1143 (2012)

Transport phenomena ambiguities and discrepancies

inter-grainOtherwise intra-grainHigher electrical resistance

Enhance the conductance

Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)

Theory

Single GB phenomena energy filter

grain boundaryElastic transmission conservation

Single GB phenomena energy filter

119864119892 1 1119890119881

OV Yazyev and SG Louie Nature Materials 9 806 (2010)

Single GB phenomena valley filter

Symmetry consideration

Ni (111)

J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)

Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization

1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring

D Gunlycke and CT White Physical Review Letters 106 136806 (2011)

Single GB phenomena valley filter

1 Localized states at the line defect2 Structural resonance topological

resonance3 Resonance back-scattering by the

localized states

JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)

Cooperative GBs phenomena scaling properties

Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity

local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site

mean quadratic displacement of the wave packet at energy

1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP

DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)

Cooperative GBs phenomena scaling properties

1 2D diffusion coefficient where 2 Weak anti-localization -gt weak

localization -gt strong (Anderson) localization

3 Scaling properties etc

Semi-classical quantitiesElastic mean free path Semi-classical conductivity

experiment Optimizing large-scale growth processes for increasing the size of

single-crystalline graphene Tailoring graphene by means of purposefully introducing and

manipulating topological disorder Atomic-precision engineering of individual topological defects to

use them as components of new nanoscale devices

theory

Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials

Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties

Perspective

Thanks for your attention

• Slide 1
• Outline
• Slide 3
• Structure of polycrystalline graphene
• Disclinations and dislocations
• Slide 6
• Slide 7
• Slide 8
• Slide 9
• Transformation---climb and glide
• Climb
• Glide(StonendashWales transformation)
• Transport properties
• Experiment
• Slide 15
• Slide 16
• Theory
• Slide 18
• Slide 19
• Slide 20
• Slide 21
• Slide 22
• Slide 23
• Slide 24
• Slide 25
• Slide 26

bull PHYSICAL REVIEW B 81 195420 111308820101113088 bull PhysRev78275 1950

O Lehtinen S Kurasch AV Krasheninnikov et al NATURE COMMUNICATIONS 2014 4 2098

Transformation---climb and glide

Climb

Glide(StonendashWales transformation)

bull a

Transport properties

bull 1Experiment

bull 2 Theory A Single GB phenomena B Cooperative GBs phenomena

Experiment

Experimental setup

1 DF-TEM2 In situ transport

measurement3 Subsequent Raman

AW Tsen L Brown MP Levendorf F Ghahari P Y Huang RW Havener CS Ruiz-Vargas DA Muller P Kim and J Park Science 336 1143 (2012)

Transport phenomena ambiguities and discrepancies

inter-grainOtherwise intra-grainHigher electrical resistance

Enhance the conductance

Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)

Theory

Single GB phenomena energy filter

grain boundaryElastic transmission conservation

Single GB phenomena energy filter

119864119892 1 1119890119881

OV Yazyev and SG Louie Nature Materials 9 806 (2010)

Single GB phenomena valley filter

Symmetry consideration

Ni (111)

J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)

Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization

1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring

D Gunlycke and CT White Physical Review Letters 106 136806 (2011)

Single GB phenomena valley filter

1 Localized states at the line defect2 Structural resonance topological

resonance3 Resonance back-scattering by the

localized states

JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)

Cooperative GBs phenomena scaling properties

Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity

local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site

mean quadratic displacement of the wave packet at energy

1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP

DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)

Cooperative GBs phenomena scaling properties

1 2D diffusion coefficient where 2 Weak anti-localization -gt weak

localization -gt strong (Anderson) localization

3 Scaling properties etc

Semi-classical quantitiesElastic mean free path Semi-classical conductivity

experiment Optimizing large-scale growth processes for increasing the size of

single-crystalline graphene Tailoring graphene by means of purposefully introducing and

manipulating topological disorder Atomic-precision engineering of individual topological defects to

use them as components of new nanoscale devices

theory

Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials

Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties

Perspective

Thanks for your attention

• Slide 1
• Outline
• Slide 3
• Structure of polycrystalline graphene
• Disclinations and dislocations
• Slide 6
• Slide 7
• Slide 8
• Slide 9
• Transformation---climb and glide
• Climb
• Glide(StonendashWales transformation)
• Transport properties
• Experiment
• Slide 15
• Slide 16
• Theory
• Slide 18
• Slide 19
• Slide 20
• Slide 21
• Slide 22
• Slide 23
• Slide 24
• Slide 25
• Slide 26

O Lehtinen S Kurasch AV Krasheninnikov et al NATURE COMMUNICATIONS 2014 4 2098

Transformation---climb and glide

Climb

Glide(StonendashWales transformation)

bull a

Transport properties

bull 1Experiment

bull 2 Theory A Single GB phenomena B Cooperative GBs phenomena

Experiment

Experimental setup

1 DF-TEM2 In situ transport

measurement3 Subsequent Raman

AW Tsen L Brown MP Levendorf F Ghahari P Y Huang RW Havener CS Ruiz-Vargas DA Muller P Kim and J Park Science 336 1143 (2012)

Transport phenomena ambiguities and discrepancies

inter-grainOtherwise intra-grainHigher electrical resistance

Enhance the conductance

Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)

Theory

Single GB phenomena energy filter

grain boundaryElastic transmission conservation

Single GB phenomena energy filter

119864119892 1 1119890119881

OV Yazyev and SG Louie Nature Materials 9 806 (2010)

Single GB phenomena valley filter

Symmetry consideration

Ni (111)

J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)

Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization

1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring

D Gunlycke and CT White Physical Review Letters 106 136806 (2011)

Single GB phenomena valley filter

1 Localized states at the line defect2 Structural resonance topological

resonance3 Resonance back-scattering by the

localized states

JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)

Cooperative GBs phenomena scaling properties

Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity

local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site

mean quadratic displacement of the wave packet at energy

1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP

DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)

Cooperative GBs phenomena scaling properties

1 2D diffusion coefficient where 2 Weak anti-localization -gt weak

localization -gt strong (Anderson) localization

3 Scaling properties etc

Semi-classical quantitiesElastic mean free path Semi-classical conductivity

experiment Optimizing large-scale growth processes for increasing the size of

single-crystalline graphene Tailoring graphene by means of purposefully introducing and

manipulating topological disorder Atomic-precision engineering of individual topological defects to

use them as components of new nanoscale devices

theory

Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials

Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties

Perspective

Thanks for your attention

• Slide 1
• Outline
• Slide 3
• Structure of polycrystalline graphene
• Disclinations and dislocations
• Slide 6
• Slide 7
• Slide 8
• Slide 9
• Transformation---climb and glide
• Climb
• Glide(StonendashWales transformation)
• Transport properties
• Experiment
• Slide 15
• Slide 16
• Theory
• Slide 18
• Slide 19
• Slide 20
• Slide 21
• Slide 22
• Slide 23
• Slide 24
• Slide 25
• Slide 26

Transformation---climb and glide

Climb

Glide(StonendashWales transformation)

bull a

Transport properties

bull 1Experiment

bull 2 Theory A Single GB phenomena B Cooperative GBs phenomena

Experiment

Experimental setup

1 DF-TEM2 In situ transport

measurement3 Subsequent Raman

AW Tsen L Brown MP Levendorf F Ghahari P Y Huang RW Havener CS Ruiz-Vargas DA Muller P Kim and J Park Science 336 1143 (2012)

Transport phenomena ambiguities and discrepancies

inter-grainOtherwise intra-grainHigher electrical resistance

Enhance the conductance

Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)

Theory

Single GB phenomena energy filter

grain boundaryElastic transmission conservation

Single GB phenomena energy filter

119864119892 1 1119890119881

OV Yazyev and SG Louie Nature Materials 9 806 (2010)

Single GB phenomena valley filter

Symmetry consideration

Ni (111)

J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)

Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization

1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring

D Gunlycke and CT White Physical Review Letters 106 136806 (2011)

Single GB phenomena valley filter

1 Localized states at the line defect2 Structural resonance topological

resonance3 Resonance back-scattering by the

localized states

JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)

Cooperative GBs phenomena scaling properties

Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity

local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site

mean quadratic displacement of the wave packet at energy

1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP

DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)

Cooperative GBs phenomena scaling properties

1 2D diffusion coefficient where 2 Weak anti-localization -gt weak

localization -gt strong (Anderson) localization

3 Scaling properties etc

Semi-classical quantitiesElastic mean free path Semi-classical conductivity

experiment Optimizing large-scale growth processes for increasing the size of

single-crystalline graphene Tailoring graphene by means of purposefully introducing and

manipulating topological disorder Atomic-precision engineering of individual topological defects to

use them as components of new nanoscale devices

theory

Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials

Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties

Perspective

Thanks for your attention

• Slide 1
• Outline
• Slide 3
• Structure of polycrystalline graphene
• Disclinations and dislocations
• Slide 6
• Slide 7
• Slide 8
• Slide 9
• Transformation---climb and glide
• Climb
• Glide(StonendashWales transformation)
• Transport properties
• Experiment
• Slide 15
• Slide 16
• Theory
• Slide 18
• Slide 19
• Slide 20
• Slide 21
• Slide 22
• Slide 23
• Slide 24
• Slide 25
• Slide 26

Climb

Glide(StonendashWales transformation)

bull a

Transport properties

bull 1Experiment

bull 2 Theory A Single GB phenomena B Cooperative GBs phenomena

Experiment

Experimental setup

1 DF-TEM2 In situ transport

measurement3 Subsequent Raman

AW Tsen L Brown MP Levendorf F Ghahari P Y Huang RW Havener CS Ruiz-Vargas DA Muller P Kim and J Park Science 336 1143 (2012)

Transport phenomena ambiguities and discrepancies

inter-grainOtherwise intra-grainHigher electrical resistance

Enhance the conductance

Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)

Theory

Single GB phenomena energy filter

grain boundaryElastic transmission conservation

Single GB phenomena energy filter

119864119892 1 1119890119881

OV Yazyev and SG Louie Nature Materials 9 806 (2010)

Single GB phenomena valley filter

Symmetry consideration

Ni (111)

J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)

Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization

1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring

D Gunlycke and CT White Physical Review Letters 106 136806 (2011)

Single GB phenomena valley filter

1 Localized states at the line defect2 Structural resonance topological

resonance3 Resonance back-scattering by the

localized states

JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)

Cooperative GBs phenomena scaling properties

Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity

local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site

mean quadratic displacement of the wave packet at energy

1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP

DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)

Cooperative GBs phenomena scaling properties

1 2D diffusion coefficient where 2 Weak anti-localization -gt weak

localization -gt strong (Anderson) localization

3 Scaling properties etc

Semi-classical quantitiesElastic mean free path Semi-classical conductivity

experiment Optimizing large-scale growth processes for increasing the size of

single-crystalline graphene Tailoring graphene by means of purposefully introducing and

manipulating topological disorder Atomic-precision engineering of individual topological defects to

use them as components of new nanoscale devices

theory

Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials

Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties

Perspective

Thanks for your attention

• Slide 1
• Outline
• Slide 3
• Structure of polycrystalline graphene
• Disclinations and dislocations
• Slide 6
• Slide 7
• Slide 8
• Slide 9
• Transformation---climb and glide
• Climb
• Glide(StonendashWales transformation)
• Transport properties
• Experiment
• Slide 15
• Slide 16
• Theory
• Slide 18
• Slide 19
• Slide 20
• Slide 21
• Slide 22
• Slide 23
• Slide 24
• Slide 25
• Slide 26

Glide(StonendashWales transformation)

bull a

Transport properties

bull 1Experiment

bull 2 Theory A Single GB phenomena B Cooperative GBs phenomena

Experiment

Experimental setup

1 DF-TEM2 In situ transport

measurement3 Subsequent Raman

AW Tsen L Brown MP Levendorf F Ghahari P Y Huang RW Havener CS Ruiz-Vargas DA Muller P Kim and J Park Science 336 1143 (2012)

Transport phenomena ambiguities and discrepancies

inter-grainOtherwise intra-grainHigher electrical resistance

Enhance the conductance

Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)

Theory

Single GB phenomena energy filter

grain boundaryElastic transmission conservation

Single GB phenomena energy filter

119864119892 1 1119890119881

OV Yazyev and SG Louie Nature Materials 9 806 (2010)

Single GB phenomena valley filter

Symmetry consideration

Ni (111)

J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)

Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization

1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring

D Gunlycke and CT White Physical Review Letters 106 136806 (2011)

Single GB phenomena valley filter

1 Localized states at the line defect2 Structural resonance topological

resonance3 Resonance back-scattering by the

localized states

JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)

Cooperative GBs phenomena scaling properties

Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity

local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site

mean quadratic displacement of the wave packet at energy

1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP

DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)

Cooperative GBs phenomena scaling properties

1 2D diffusion coefficient where 2 Weak anti-localization -gt weak

localization -gt strong (Anderson) localization

3 Scaling properties etc

Semi-classical quantitiesElastic mean free path Semi-classical conductivity

experiment Optimizing large-scale growth processes for increasing the size of

single-crystalline graphene Tailoring graphene by means of purposefully introducing and

manipulating topological disorder Atomic-precision engineering of individual topological defects to

use them as components of new nanoscale devices

theory

Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials

Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties

Perspective

Thanks for your attention

• Slide 1
• Outline
• Slide 3
• Structure of polycrystalline graphene
• Disclinations and dislocations
• Slide 6
• Slide 7
• Slide 8
• Slide 9
• Transformation---climb and glide
• Climb
• Glide(StonendashWales transformation)
• Transport properties
• Experiment
• Slide 15
• Slide 16
• Theory
• Slide 18
• Slide 19
• Slide 20
• Slide 21
• Slide 22
• Slide 23
• Slide 24
• Slide 25
• Slide 26

Transport properties

bull 1Experiment

bull 2 Theory A Single GB phenomena B Cooperative GBs phenomena

Experiment

Experimental setup

1 DF-TEM2 In situ transport

measurement3 Subsequent Raman

AW Tsen L Brown MP Levendorf F Ghahari P Y Huang RW Havener CS Ruiz-Vargas DA Muller P Kim and J Park Science 336 1143 (2012)

Transport phenomena ambiguities and discrepancies

inter-grainOtherwise intra-grainHigher electrical resistance

Enhance the conductance

Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)

Theory

Single GB phenomena energy filter

grain boundaryElastic transmission conservation

Single GB phenomena energy filter

119864119892 1 1119890119881

OV Yazyev and SG Louie Nature Materials 9 806 (2010)

Single GB phenomena valley filter

Symmetry consideration

Ni (111)

J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)

Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization

1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring

D Gunlycke and CT White Physical Review Letters 106 136806 (2011)

Single GB phenomena valley filter

1 Localized states at the line defect2 Structural resonance topological

resonance3 Resonance back-scattering by the

localized states

JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)

Cooperative GBs phenomena scaling properties

Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity

local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site

mean quadratic displacement of the wave packet at energy

1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP

DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)

Cooperative GBs phenomena scaling properties

1 2D diffusion coefficient where 2 Weak anti-localization -gt weak

localization -gt strong (Anderson) localization

3 Scaling properties etc

Semi-classical quantitiesElastic mean free path Semi-classical conductivity

experiment Optimizing large-scale growth processes for increasing the size of

single-crystalline graphene Tailoring graphene by means of purposefully introducing and

manipulating topological disorder Atomic-precision engineering of individual topological defects to

use them as components of new nanoscale devices

theory

Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials

Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties

Perspective

Thanks for your attention

• Slide 1
• Outline
• Slide 3
• Structure of polycrystalline graphene
• Disclinations and dislocations
• Slide 6
• Slide 7
• Slide 8
• Slide 9
• Transformation---climb and glide
• Climb
• Glide(StonendashWales transformation)
• Transport properties
• Experiment
• Slide 15
• Slide 16
• Theory
• Slide 18
• Slide 19
• Slide 20
• Slide 21
• Slide 22
• Slide 23
• Slide 24
• Slide 25
• Slide 26

Experiment

Experimental setup

1 DF-TEM2 In situ transport

measurement3 Subsequent Raman

AW Tsen L Brown MP Levendorf F Ghahari P Y Huang RW Havener CS Ruiz-Vargas DA Muller P Kim and J Park Science 336 1143 (2012)

Transport phenomena ambiguities and discrepancies

inter-grainOtherwise intra-grainHigher electrical resistance

Enhance the conductance

Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)

Theory

Single GB phenomena energy filter

grain boundaryElastic transmission conservation

Single GB phenomena energy filter

119864119892 1 1119890119881

OV Yazyev and SG Louie Nature Materials 9 806 (2010)

Single GB phenomena valley filter

Symmetry consideration

Ni (111)

J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)

Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization

1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring

D Gunlycke and CT White Physical Review Letters 106 136806 (2011)

Single GB phenomena valley filter

1 Localized states at the line defect2 Structural resonance topological

resonance3 Resonance back-scattering by the

localized states

JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)

Cooperative GBs phenomena scaling properties

Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity

local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site

mean quadratic displacement of the wave packet at energy

1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP

DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)

Cooperative GBs phenomena scaling properties

1 2D diffusion coefficient where 2 Weak anti-localization -gt weak

localization -gt strong (Anderson) localization

3 Scaling properties etc

Semi-classical quantitiesElastic mean free path Semi-classical conductivity

experiment Optimizing large-scale growth processes for increasing the size of

single-crystalline graphene Tailoring graphene by means of purposefully introducing and

manipulating topological disorder Atomic-precision engineering of individual topological defects to

use them as components of new nanoscale devices

theory

Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials

Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties

Perspective

Thanks for your attention

• Slide 1
• Outline
• Slide 3
• Structure of polycrystalline graphene
• Disclinations and dislocations
• Slide 6
• Slide 7
• Slide 8
• Slide 9
• Transformation---climb and glide
• Climb
• Glide(StonendashWales transformation)
• Transport properties
• Experiment
• Slide 15
• Slide 16
• Theory
• Slide 18
• Slide 19
• Slide 20
• Slide 21
• Slide 22
• Slide 23
• Slide 24
• Slide 25
• Slide 26

Experimental setup

1 DF-TEM2 In situ transport

measurement3 Subsequent Raman

AW Tsen L Brown MP Levendorf F Ghahari P Y Huang RW Havener CS Ruiz-Vargas DA Muller P Kim and J Park Science 336 1143 (2012)

Transport phenomena ambiguities and discrepancies

inter-grainOtherwise intra-grainHigher electrical resistance

Enhance the conductance

Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)

Theory

Single GB phenomena energy filter

grain boundaryElastic transmission conservation

Single GB phenomena energy filter

119864119892 1 1119890119881

OV Yazyev and SG Louie Nature Materials 9 806 (2010)

Single GB phenomena valley filter

Symmetry consideration

Ni (111)

J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)

Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization

1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring

D Gunlycke and CT White Physical Review Letters 106 136806 (2011)

Single GB phenomena valley filter

1 Localized states at the line defect2 Structural resonance topological

resonance3 Resonance back-scattering by the

localized states

JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)

Cooperative GBs phenomena scaling properties

Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity

local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site

mean quadratic displacement of the wave packet at energy

1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP

DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)

Cooperative GBs phenomena scaling properties

1 2D diffusion coefficient where 2 Weak anti-localization -gt weak

localization -gt strong (Anderson) localization

3 Scaling properties etc

Semi-classical quantitiesElastic mean free path Semi-classical conductivity

experiment Optimizing large-scale growth processes for increasing the size of

single-crystalline graphene Tailoring graphene by means of purposefully introducing and

manipulating topological disorder Atomic-precision engineering of individual topological defects to

use them as components of new nanoscale devices

theory

Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials

Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties

Perspective

Thanks for your attention

• Slide 1
• Outline
• Slide 3
• Structure of polycrystalline graphene
• Disclinations and dislocations
• Slide 6
• Slide 7
• Slide 8
• Slide 9
• Transformation---climb and glide
• Climb
• Glide(StonendashWales transformation)
• Transport properties
• Experiment
• Slide 15
• Slide 16
• Theory
• Slide 18
• Slide 19
• Slide 20
• Slide 21
• Slide 22
• Slide 23
• Slide 24
• Slide 25
• Slide 26

Transport phenomena ambiguities and discrepancies

inter-grainOtherwise intra-grainHigher electrical resistance

Enhance the conductance

Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)

Theory

Single GB phenomena energy filter

grain boundaryElastic transmission conservation

Single GB phenomena energy filter

119864119892 1 1119890119881

OV Yazyev and SG Louie Nature Materials 9 806 (2010)

Single GB phenomena valley filter

Symmetry consideration

Ni (111)

J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)

Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization

1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring

D Gunlycke and CT White Physical Review Letters 106 136806 (2011)

Single GB phenomena valley filter

1 Localized states at the line defect2 Structural resonance topological

resonance3 Resonance back-scattering by the

localized states

JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)

Cooperative GBs phenomena scaling properties

Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity

local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site

mean quadratic displacement of the wave packet at energy

1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP

DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)

Cooperative GBs phenomena scaling properties

1 2D diffusion coefficient where 2 Weak anti-localization -gt weak

localization -gt strong (Anderson) localization

3 Scaling properties etc

Semi-classical quantitiesElastic mean free path Semi-classical conductivity

experiment Optimizing large-scale growth processes for increasing the size of

single-crystalline graphene Tailoring graphene by means of purposefully introducing and

manipulating topological disorder Atomic-precision engineering of individual topological defects to

use them as components of new nanoscale devices

theory

Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials

Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties

Perspective

Thanks for your attention

• Slide 1
• Outline
• Slide 3
• Structure of polycrystalline graphene
• Disclinations and dislocations
• Slide 6
• Slide 7
• Slide 8
• Slide 9
• Transformation---climb and glide
• Climb
• Glide(StonendashWales transformation)
• Transport properties
• Experiment
• Slide 15
• Slide 16
• Theory
• Slide 18
• Slide 19
• Slide 20
• Slide 21
• Slide 22
• Slide 23
• Slide 24
• Slide 25
• Slide 26

Theory

Single GB phenomena energy filter

grain boundaryElastic transmission conservation

Single GB phenomena energy filter

119864119892 1 1119890119881

OV Yazyev and SG Louie Nature Materials 9 806 (2010)

Single GB phenomena valley filter

Symmetry consideration

Ni (111)

J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)

Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization

1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring

D Gunlycke and CT White Physical Review Letters 106 136806 (2011)

Single GB phenomena valley filter

1 Localized states at the line defect2 Structural resonance topological

resonance3 Resonance back-scattering by the

localized states

JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)

Cooperative GBs phenomena scaling properties

Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity

local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site

mean quadratic displacement of the wave packet at energy

1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP

DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)

Cooperative GBs phenomena scaling properties

1 2D diffusion coefficient where 2 Weak anti-localization -gt weak

localization -gt strong (Anderson) localization

3 Scaling properties etc

Semi-classical quantitiesElastic mean free path Semi-classical conductivity

experiment Optimizing large-scale growth processes for increasing the size of

single-crystalline graphene Tailoring graphene by means of purposefully introducing and

manipulating topological disorder Atomic-precision engineering of individual topological defects to

use them as components of new nanoscale devices

theory

Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials

Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties

Perspective

Thanks for your attention

• Slide 1
• Outline
• Slide 3
• Structure of polycrystalline graphene
• Disclinations and dislocations
• Slide 6
• Slide 7
• Slide 8
• Slide 9
• Transformation---climb and glide
• Climb
• Glide(StonendashWales transformation)
• Transport properties
• Experiment
• Slide 15
• Slide 16
• Theory
• Slide 18
• Slide 19
• Slide 20
• Slide 21
• Slide 22
• Slide 23
• Slide 24
• Slide 25
• Slide 26

Single GB phenomena energy filter

grain boundaryElastic transmission conservation

Single GB phenomena energy filter

119864119892 1 1119890119881

OV Yazyev and SG Louie Nature Materials 9 806 (2010)

Single GB phenomena valley filter

Symmetry consideration

Ni (111)

J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)

Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization

1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring

D Gunlycke and CT White Physical Review Letters 106 136806 (2011)

Single GB phenomena valley filter

1 Localized states at the line defect2 Structural resonance topological

resonance3 Resonance back-scattering by the

localized states

JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)

Cooperative GBs phenomena scaling properties

Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity

local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site

mean quadratic displacement of the wave packet at energy

1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP

DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)

Cooperative GBs phenomena scaling properties

1 2D diffusion coefficient where 2 Weak anti-localization -gt weak

localization -gt strong (Anderson) localization

3 Scaling properties etc

Semi-classical quantitiesElastic mean free path Semi-classical conductivity

experiment Optimizing large-scale growth processes for increasing the size of

single-crystalline graphene Tailoring graphene by means of purposefully introducing and

manipulating topological disorder Atomic-precision engineering of individual topological defects to

use them as components of new nanoscale devices

theory

Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials

Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties

Perspective

Thanks for your attention

• Slide 1
• Outline
• Slide 3
• Structure of polycrystalline graphene
• Disclinations and dislocations
• Slide 6
• Slide 7
• Slide 8
• Slide 9
• Transformation---climb and glide
• Climb
• Glide(StonendashWales transformation)
• Transport properties
• Experiment
• Slide 15
• Slide 16
• Theory
• Slide 18
• Slide 19
• Slide 20
• Slide 21
• Slide 22
• Slide 23
• Slide 24
• Slide 25
• Slide 26

Single GB phenomena energy filter

119864119892 1 1119890119881

OV Yazyev and SG Louie Nature Materials 9 806 (2010)

Single GB phenomena valley filter

Symmetry consideration

Ni (111)

J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)

Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization

1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring

D Gunlycke and CT White Physical Review Letters 106 136806 (2011)

Single GB phenomena valley filter

1 Localized states at the line defect2 Structural resonance topological

resonance3 Resonance back-scattering by the

localized states

JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)

Cooperative GBs phenomena scaling properties

Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity

local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site

mean quadratic displacement of the wave packet at energy

1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP

DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)

Cooperative GBs phenomena scaling properties

1 2D diffusion coefficient where 2 Weak anti-localization -gt weak

localization -gt strong (Anderson) localization

3 Scaling properties etc

Semi-classical quantitiesElastic mean free path Semi-classical conductivity

experiment Optimizing large-scale growth processes for increasing the size of

single-crystalline graphene Tailoring graphene by means of purposefully introducing and

manipulating topological disorder Atomic-precision engineering of individual topological defects to

use them as components of new nanoscale devices

theory

Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials

Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties

Perspective

Thanks for your attention

• Slide 1
• Outline
• Slide 3
• Structure of polycrystalline graphene
• Disclinations and dislocations
• Slide 6
• Slide 7
• Slide 8
• Slide 9
• Transformation---climb and glide
• Climb
• Glide(StonendashWales transformation)
• Transport properties
• Experiment
• Slide 15
• Slide 16
• Theory
• Slide 18
• Slide 19
• Slide 20
• Slide 21
• Slide 22
• Slide 23
• Slide 24
• Slide 25
• Slide 26

Single GB phenomena valley filter

Symmetry consideration

Ni (111)

J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)

Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization

1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring

D Gunlycke and CT White Physical Review Letters 106 136806 (2011)

Single GB phenomena valley filter

1 Localized states at the line defect2 Structural resonance topological

resonance3 Resonance back-scattering by the

localized states

JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)

Cooperative GBs phenomena scaling properties

Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity

local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site

mean quadratic displacement of the wave packet at energy

1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP

DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)

Cooperative GBs phenomena scaling properties

1 2D diffusion coefficient where 2 Weak anti-localization -gt weak

localization -gt strong (Anderson) localization

3 Scaling properties etc

Semi-classical quantitiesElastic mean free path Semi-classical conductivity

experiment Optimizing large-scale growth processes for increasing the size of

single-crystalline graphene Tailoring graphene by means of purposefully introducing and

manipulating topological disorder Atomic-precision engineering of individual topological defects to

use them as components of new nanoscale devices

theory

Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials

Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties

Perspective

Thanks for your attention

• Slide 1
• Outline
• Slide 3
• Structure of polycrystalline graphene
• Disclinations and dislocations
• Slide 6
• Slide 7
• Slide 8
• Slide 9
• Transformation---climb and glide
• Climb
• Glide(StonendashWales transformation)
• Transport properties
• Experiment
• Slide 15
• Slide 16
• Theory
• Slide 18
• Slide 19
• Slide 20
• Slide 21
• Slide 22
• Slide 23
• Slide 24
• Slide 25
• Slide 26

Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization

1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring

D Gunlycke and CT White Physical Review Letters 106 136806 (2011)

Single GB phenomena valley filter

1 Localized states at the line defect2 Structural resonance topological

resonance3 Resonance back-scattering by the

localized states

JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)

Cooperative GBs phenomena scaling properties

Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity

local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site

mean quadratic displacement of the wave packet at energy

1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP

DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)

Cooperative GBs phenomena scaling properties

1 2D diffusion coefficient where 2 Weak anti-localization -gt weak

localization -gt strong (Anderson) localization

3 Scaling properties etc

Semi-classical quantitiesElastic mean free path Semi-classical conductivity

experiment Optimizing large-scale growth processes for increasing the size of

single-crystalline graphene Tailoring graphene by means of purposefully introducing and

manipulating topological disorder Atomic-precision engineering of individual topological defects to

use them as components of new nanoscale devices

theory

Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials

Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties

Perspective

Thanks for your attention

• Slide 1
• Outline
• Slide 3
• Structure of polycrystalline graphene
• Disclinations and dislocations
• Slide 6
• Slide 7
• Slide 8
• Slide 9
• Transformation---climb and glide
• Climb
• Glide(StonendashWales transformation)
• Transport properties
• Experiment
• Slide 15
• Slide 16
• Theory
• Slide 18
• Slide 19
• Slide 20
• Slide 21
• Slide 22
• Slide 23
• Slide 24
• Slide 25
• Slide 26

Single GB phenomena valley filter

1 Localized states at the line defect2 Structural resonance topological

resonance3 Resonance back-scattering by the

localized states

JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)

Cooperative GBs phenomena scaling properties

Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity

local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site

mean quadratic displacement of the wave packet at energy

1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP

DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)

Cooperative GBs phenomena scaling properties

1 2D diffusion coefficient where 2 Weak anti-localization -gt weak

localization -gt strong (Anderson) localization

3 Scaling properties etc

Semi-classical quantitiesElastic mean free path Semi-classical conductivity

experiment Optimizing large-scale growth processes for increasing the size of

single-crystalline graphene Tailoring graphene by means of purposefully introducing and

manipulating topological disorder Atomic-precision engineering of individual topological defects to

use them as components of new nanoscale devices

theory

Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials

Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties

Perspective

Thanks for your attention

• Slide 1
• Outline
• Slide 3
• Structure of polycrystalline graphene
• Disclinations and dislocations
• Slide 6
• Slide 7
• Slide 8
• Slide 9
• Transformation---climb and glide
• Climb
• Glide(StonendashWales transformation)
• Transport properties
• Experiment
• Slide 15
• Slide 16
• Theory
• Slide 18
• Slide 19
• Slide 20
• Slide 21
• Slide 22
• Slide 23
• Slide 24
• Slide 25
• Slide 26

Cooperative GBs phenomena scaling properties

Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity

local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site

mean quadratic displacement of the wave packet at energy

1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP

DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)

Cooperative GBs phenomena scaling properties

1 2D diffusion coefficient where 2 Weak anti-localization -gt weak

localization -gt strong (Anderson) localization

3 Scaling properties etc

Semi-classical quantitiesElastic mean free path Semi-classical conductivity

experiment Optimizing large-scale growth processes for increasing the size of

single-crystalline graphene Tailoring graphene by means of purposefully introducing and

manipulating topological disorder Atomic-precision engineering of individual topological defects to

use them as components of new nanoscale devices

theory

Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials

Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties

Perspective

Thanks for your attention

• Slide 1
• Outline
• Slide 3
• Structure of polycrystalline graphene
• Disclinations and dislocations
• Slide 6
• Slide 7
• Slide 8
• Slide 9
• Transformation---climb and glide
• Climb
• Glide(StonendashWales transformation)
• Transport properties
• Experiment
• Slide 15
• Slide 16
• Theory
• Slide 18
• Slide 19
• Slide 20
• Slide 21
• Slide 22
• Slide 23
• Slide 24
• Slide 25
• Slide 26

Cooperative GBs phenomena scaling properties

1 2D diffusion coefficient where 2 Weak anti-localization -gt weak

localization -gt strong (Anderson) localization

3 Scaling properties etc

Semi-classical quantitiesElastic mean free path Semi-classical conductivity

experiment Optimizing large-scale growth processes for increasing the size of

single-crystalline graphene Tailoring graphene by means of purposefully introducing and

manipulating topological disorder Atomic-precision engineering of individual topological defects to

use them as components of new nanoscale devices

theory

Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials

Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties

Perspective

Thanks for your attention

• Slide 1
• Outline
• Slide 3
• Structure of polycrystalline graphene
• Disclinations and dislocations
• Slide 6
• Slide 7
• Slide 8
• Slide 9
• Transformation---climb and glide
• Climb
• Glide(StonendashWales transformation)
• Transport properties
• Experiment
• Slide 15
• Slide 16
• Theory
• Slide 18
• Slide 19
• Slide 20
• Slide 21
• Slide 22
• Slide 23
• Slide 24
• Slide 25
• Slide 26

experiment Optimizing large-scale growth processes for increasing the size of

single-crystalline graphene Tailoring graphene by means of purposefully introducing and

manipulating topological disorder Atomic-precision engineering of individual topological defects to

use them as components of new nanoscale devices

theory

Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials

Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties

Perspective

Thanks for your attention

• Slide 1
• Outline
• Slide 3
• Structure of polycrystalline graphene
• Disclinations and dislocations
• Slide 6
• Slide 7
• Slide 8
• Slide 9
• Transformation---climb and glide
• Climb
• Glide(StonendashWales transformation)
• Transport properties
• Experiment
• Slide 15
• Slide 16
• Theory
• Slide 18
• Slide 19
• Slide 20
• Slide 21
• Slide 22
• Slide 23
• Slide 24
• Slide 25
• Slide 26

Thanks for your attention

• Slide 1
• Outline
• Slide 3
• Structure of polycrystalline graphene
• Disclinations and dislocations
• Slide 6
• Slide 7
• Slide 8
• Slide 9
• Transformation---climb and glide
• Climb
• Glide(StonendashWales transformation)
• Transport properties
• Experiment
• Slide 15
• Slide 16
• Theory
• Slide 18
• Slide 19
• Slide 20
• Slide 21
• Slide 22
• Slide 23
• Slide 24
• Slide 25
• Slide 26