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SiC

2009 2

SiCSiC SiSi 3 SiCSiCMetastable SolventEpitaxy.MSESiCMSE4H-SiC3C-SiCSiSiC SiSiC3-4H-6H-SiC (0001)(11-20)(1-

100) 3C-SiC (0001) 3C, 4H, 6H-SiC 0001MSE 0001

1 21.1 . . . . . . . . . . . . . . . . . . . . . . . . 21.2 SiC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 31.3 SiC . . . . . . . . . . . . . . . . . . . . . . . . . . 41.4 SiC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 61.5 . . . . . . . . . . . . . . . . . . . . . . . . . . 8

1.5.1 SiC . . . . . . . . . . . . . . . . . . . . 81.5.2 MSE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9

1.5.3 MSE . . . . . . . . . . . . . . . . . . . . . 10

2 122.1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 122.2 . . . . . . . . . . . . . . . . . . . 12

2.2.1 . . . . . . . . . . . . . . . . . . . . . 122.3 . . . . . . . . . . . . . . . . . . . . . . . 14

2.3.1 SiC . . . . . . . . . . . . . . . . . . . 142.4 . . . . . . . . . . . . . . . . . . 182.5 SiC . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18

2.5.1 . . . . . . . . . . . . . . . . . . . . . . . . . 182.6 MedeA . . . . . . . . . . . . . . . . . . . . . . . . . . . . 242.7 . . . . . . . . . . . . . . . . 25

3 263.1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 263.2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 31

4 32

A First-principles study of the atomic reconstructions and en-ergies of Ga-and As-stabilized GaAs(100) surface 35

1

1

1.1 (SiC)Si C 19.SiC1955Lery

[1] SiC10mmSiSiC 19701981Tairov 6H-SiC19870001Si 6H-SiCSiC1980SiC pn1993 SiC[1] SiC SiCMetastable Solvent EpitaxyMSE

2

1.2 SiC

1.2: 3C-SiC

1.3: 4H-SiC

7

1.1: 3C-SiC

1.2: 3C-SiC

1.3: 4H-SiC

7

1.2: 4H-SiC

3

1.4: 6H-SiC

SiSi [3]

3C-SiC6H-SiC4H-SiCSiC 00010001Si000-1C SiC [4]

8

1.3: 6H-SiC

1.11.21.3 3C-4H-6H-SiC3C-SiC 34H-6H-SiC 4

SiC (silicon:Si) (carbon:C) 4SiC 18% c 100 3C-4H-6H-SiC 1.6 Si-C 3C-SiC-SiC

1.3 SiC 3 3C-SiC

(111)(1-10)(11-2) 4H-6H-SiC(0001)(11-20)(1-100)

(0001)(11-20)(1-100)MAYA 4H-SiC

4

(0001)-SiC SiC 1 Si0001 SiC000-1CSiC 12%SiCSiCC Si Si

(11-20)-SiC (0001) (0001) [11-20] 90-SiC SiCMOS

(1-100)(0001) (11-20)(0001) [1-100] 90SiC 3C-SiC 3 4H-6H-SiC 3(111) (0001)(1-10) (11-20)(11-2) (1-100) 1.4

5

{0001} {11-20} {1-100}

{111} {1-10} {11-2}

1.4:

1.4 SiCSiCSiC Si SiSi

3C-SiC 6H-SiC4H-SiC

6

1.5: (SiGaAs)SiCGaN.

1.4 SiC 3

3C-SiC(111)(1-10)(11-2)4H-6H-SiC(0001)(11-20)(1-100)

(0001)(11-20)(1-100)MAYA4H-SiC

(0001)-SiCSiC1Si0001 SiC000-1C 1.6 SiC 12%Si CSiCC Si Si

(11-20)

9

1.5: (SiGaAs) SiCGaN

1.1: SiC11-20CSiSi1/4C 4 SiC SiC

6

1.6: SiC11-20 C Si

7

SiC 00010001Si000-1C SiC.

1.5 1.5.1 SiC

SiC SiC 2500 3 SiC SiSiC2Si2C SiC2000

dip

dip SiC SiCSiCdip SiSi-C-XSi [2]

8

1.5.2 MSE

Metastable Solvent Epitaxy 4H-SiC seed3C-SiC feed seed feed Si feedseedSiC 3C-SiC 4H-SiCMSE. MSE Si 3C-SiC C 4H-SiC. 1.7MSEMSE 1.8MSE SiC

3C-SiC

4H-SiC

Si

feed

seed

C

1700

1.7: MSE

9

!"#$%'()*+,-%#./)0,1234

%#./)0,566671234

89:;;;6*+

%#./)*+,=)6)6)6>,

1.8: MSE SiC

1.5.3 MSEelementary structureMSE 1.8 1.9

10

1.17: [6]

18

1.9:

11

2

2.1 ( 2.1)EslabEbulk E

E = Eslab Ebulk 0 (2.1)

S Esurf

Esurf =ES

(2.2)

2.2 2.2.1 Chemical potential 1 ii

G =

i

ini (2.3)

12

{0001}

: Si: C

2.1: 4H-SiC

13

2.3 [3]

Si + C = SiC(bulk) (2.4)

= Si(bulk) + C(bulk) Hf (2.5)

si(bulk) Hf Si Si(bulk) (2.6)

C(bulk) Hf C C(bulk) (2.7)

Esurface = ESiC(slab)

i

ini (2.8)

SiC (0001)SiCMedeA c+ Sic- C SiC SiC SiC SiC 1;1 SiC

SiCSiC 2.4 2.5 SiC Si, C 2.6, 2.7 2.8

2.3.1 SiC1. 3C-SiC

2. 4H-SiC

3. 6H-SiC

2.2 2.4 (111) (0001) (1-10) (11-20) (11-2) (1-100)

14

{111}

{1-10}{11-2}

2.2: 3C-SiC Surface

15

{11-20}

{0001}

{1-100}

2.3: 4H-SiC Surface

16

{0001}

{11-20}{1-100}

2.4: 6H-SiC Surface

17

2.4

1. MedeA SiC Si, C

2. VASP(Vienna Ab-initio Simulation Package)

3. VASP

4. 1 3

5. (0001)SiC SiC 2.7 2.12

2.5 SiC2.5.1 2.7 2.12 Si=1 Si=1/2 Si=0 SiCSi-faceSi=1Si-halfSi=1/2C-faceSi=0C=1C-half Si=1/2C=1/2

18

2.5: :3C-SiC Si-face:3C-SiC Si-half

3C-SiC Si=1Si 4 3C-SiC Si=1/2Si 2 Si 2

19

2.6: :3C-SiCC-face:3C-SiCC-half

3C-SiC Si=0C 4 3C-SiC Si=1/2C 2C 2

20

2.7: :4H-SiC Si-face:4H-SiC Si-half

4H-SiC Si=1Si 4 4H-SiC Si=1/2 Si 2 Si 2

21

2.8: :4H-SiCC-face:4H-SiCC-half

4H-SiC Si=0C 4 4H-SiC Si=1/2C 2C 2

22

2.9: :6H-SiC Si-face:6H-SiC Si-half

6H-SiC Si=1Si 4 6H-SiC Si=1/2 Si 2 Si 2

23

2.10: :6H-SiCC-face:6H-SiCC-half

6H-SiC Si=0C 4 6H-SiC Si=1/2C 2C 2

2.6 MedeAMedeAMedeAWindows

24

2.7 VASP code3 GGA(generalizad gra-dient approximation) PAW(pro jectoraugmented wave)

25

3

3.1 3.1 3.3 3.4 3C-,4H-,6H-SiC (1-100)(11-20)

3.1: (3C-SiC Surface energy) J/m2Si-face Si-rich 2.617584783

Si-face C-rich 3.156032528

C-face Si-rich 8.232220013

C-face C-rich 7.693772268

Si-half Si-rich 4.994973133

Si-halh C-rich 4.994973133

C-half Si-rich 5.358019290

C-half C-rich 5.358019290

3.2: (4H-SiC Surface energy) J/m2Si-face Si-rich 2.726420103








26

3.3: (6H-SiC Surface energy) J/m2Si-face Si-rich 2.671609185








3.1 3.3Si-face Si-richSi-face C-richC-face Si-richC-face C-richSi-half Si-richSi-halh C-richC-half Si-richC-half C-richMaple 3.4 3.1 3.4(0001)MSE Si Si Si-rich

3.4: (3C-,4H-,6H-SiC) ev/m23C-SiC(11-2) 4.2853452053C-SiC(1-10) 3.5030664534H-SiC(1-100) 4.4198802774H-SiC(11-20) 3.3846272296H-SiC(1-100) 4.3018431176H-SiC(11-20) 3.462718376

27

()

Surface Energy [J/]

3.1: Maple 3C-SiC (111)::J/m2C-face Si-richC-half Si-richSi-half Si-rich Si-face Si-rich C-face C-rich C-half C-richSi-half C-rich Si-face C-rich

28

()

Surface Energy [J/]

3.2: Maple 4H-SiC (0001)::J/m2C-face Si-richC-half Si-richSi-half Si-rich Si-face Si-rich C-face C-rich C-half C-richSi-half C-rich Si-face C-rich

29

()

Surface Energy [J/]

3.3: Maple 6H-SiC (0001)::J/m2C-face Si-richC-half Si-richSi-half Si-rich Si-face Si-rich C-face C-rich C-half C-richSi-half C-rich Si-face C-rich

30

0

2

4

6

8

{0001} {11-20} {1-100}

4.30

3.462.67

4.41

3.382.72

4.283.50

2.61

Surface Energy [J/]

3C-SiC 4H-SiC 6H-SiC

3.4:

3.2 (0001)Si-rich or C-richMSE 4H-SiC SiCSi(0001)Si-rich 3C, 4H, 6H-SiC (0001)MSE (0001)

31

4

(0001)SiC SiC 2.5 2.10 (0001)

3-4H-6H-SiC (0001)(11-20)(1-100) 3C-SiC (0001) 3C, 4H, 6H-SiC(0001) (0001)

32

[1] SiC 2008

[2] SiC 2008

[3] G.-X. Qian, R. M. Martin, and D. J. Chadi, Phys. Rev. B 38, 7649 (1988)

34

A First-principles studyof the atomicreconstructions andenergies of Ga-andAs-stabilized GaAs(100)surface

(100)x-y z (111)=1/2Ga1001 2section4.A 3 section4.Asection4.

35

A. 1 2 1 22 2 Fig2Ga(100)Fig2(a)=1/2 1 2Fig2(b) 4 Fig3 Fig4

(1)%AsAs

(2)Ga-Ga 2.45 1ev1 21.52 2 903 3 (100) 3

B.Fig2(c) 2(d) 1 1 2 1(100)30.83ev/1 1Surfacearea

36

Ga-Ga 1.7ev/dimmer 5Ga=1/2 3 3Ga=1Ga=1/2Ga=1/2Ga=1Gaa4 2c8 2

C. A

(1) 2 1(2) 2 1(3)2 2 36 2 0.066ev/1 1surface cell Ga=1/2Ga=1/2As=1/2 3 3Ga(100)Ga(100)Fig5 0.18 ( 13%) 93%Fig6 As-As 2.63( 21%) 4.Fig2(c) 2(d) 4.

37

3As-As 0.7evAs-As 2.52Si(100)As 5Ref33 p2 2p2 2Ref33 3As(100)As=1/2As=1 0.26ev/11Surface cellAs=12 2 (0.26ev/surface atom)2 4 2 2 0.3ev/1 1 cell

Fig7. n=(nAs-nGa) Esurface(ni)-ini/surfaceatom (a)(b) 3Ga-richAs-rich

P7661 Fig7 half-filled( n=0) filled( n=-1/2,1/2)Fig7(a) n=0 n [Ga-rich][As-rich]

5.Ga=1Ga=1/2As=1As=1/2 (100)half-filledGaAs (110)

38

(100) (110) (100)=1/2=1/2 (110)(110) (100) (100) 1 1 (110) 1/

2

1.22/

2=0.86ev/cellFig73 (100) 3 Eq2

ntot=nAs+nGa n=nAs-nGa (2)E-(GanGa+AsnAs)=E-1/2(Ga+As)ntot+1/2(Ga-As) n

(1a) (1a)-(1c)

-Hf(As-Ga)-(Asbulk-Gabulk)HfAS-rich(As-Ga)Ga-rich() (4) n=(nAs-nGa)

Fig7

Fig7Fig(7a)[3]

39

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