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By means of density functional theory on the basis of generalized gradient approximation, the equilibrium geometries and electronic properties of different hydrogenated diamond (100) surfaces were calculated. The results indicate that in the case of 2×1 reconstruction structure, the relaxation occurs along directions parallel and vertical to the surface. However, the relaxation does not appear in the direction parallel to the surface in the case of 1×1 structure. In addition, for the clean surfaces with C(100)-2×1, C(100)-2×1 ∶0.5H and C(100)-1×1 ∶1.5H structures, empty surface states exist in their band gaps. But with regard to the C(100)-1×1 ∶2H and C(100)-2×1 ∶H surface structures, which are configurations with full hydrogen coverage, the empty surface states shift upwards into the conduction band. With the help of analysis of charge density distribution, the inducing mechanisms of surface states were investigated.
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Keywords:
- hydrogen adsorption /
- diamond /
- relaxation /
- surface state
[1] Wang L, Ouyang X P, Fan R Y, Zhang Z B, Pan H B, Liu L Y, Lü F X, Bu B A 2008 Chin. Phys. B 17 3644
[2] Drory M D, Hutchinson J W 1994 Science 263 1753
[3] Zhou L, Jia X P, Ma H A, Zheng Y J, Li Y T 2008 Chin. Phys. B 17 4665
[4] Fang W, Jiang Z G, Liang J Q, Liang Z Z, Wang W B, Zheng N 2009 Acta Phys. Sin. 58 8033 (in Chinese) [方 伟、姜志刚、梁静秋、梁中翥、王维彪、郑 娜 2009 58 8033]
[5] Yang Y N, Yan J F, Zhai C X, Zhang F C, Zhang W H, Zhang Z Y Acta Phys. Sin. (in Chinese) [杨彦宁、闫军锋、翟春雪、张富春、张威虎、张志勇 ](已接受)
[6] Liu F B, Wang J D, Chen D R 2008 Acta Phys. Sin. 57 1171 (in Chinese) [刘峰斌、汪家道、陈大融 2008 57 1171]
[7] Garrido A J, Heimbeck T, Stutzmann M 2005 Phys. Rev. B 71 245310
[8] Kanai C, Watanabe K, Takakuwa Y 2001 Phys. Rev. B 63 235311
[9] Liu F B, Wang J D, Liu B, Li X M, Chen D R 2007 Diamond Relat. Mater. 16 454
[10] Girard H A, Simon N, Ballutaud D, Rochefoucauld E L, Etcheberry A 2007 Diamond Relat. Mater. 16 888
[11] Loh K P, Xie X N, Lim Y H, Toe E J, Zheng J C, Ando T 2002 Surf. Sci. 505 93
[12] Chu C J, D’Evelyn M P, Hauge R H, Margrave J L 1991 J. Appl. Phys. 70 1695
[13] Liu F B, Wang J D, Chen D R, Yan D Y 2009 Chin. Phys. B 18 2041
[14] Maier F, Ristein J, Ley L 2001 Phys. Rev. B 64 165411
[15] Bobrov K, Mayne A, Dujardin G 2001 Nature. 413 616
[16] Hamza A V, Kubiak G D, Stulen R H 1990 Surf. Sci. 237 35
[17] Yang S H, Drabold D A, Adams J B 1993 Phys. Rev. B 48 5261
[18] Zhang Z, Wensell M, Bernholc J 1995 Phys. Rev. B 51 5291
[19] Pehrsson P E. Mercer T W. Chaney J A 2002 Surf. Sci. 497 13
[20] Sque S J, Jones R, Briddon P R 2006 Phys. Rev. B 73 085313
[21] Davidson B N, Pickett W E 1994 Phys. Rev. B 49 11253
[22] Bobrov K, Mayne A, Comtet G, Dujardin G, Hellner L, Hoffman A 2003 Phys. Rev. B 68 195416-1
[23] Kawarada H, Sasaki H, Sato A 1995 Phys. Rev. B 52 11351
[24] Maier F, Riedel M, Mantel B, Ristein J, Ley L 2000 Phys. Rev. Lett. 85 3472
[25] Nebel C E, Kato H, Rezek B, Shin D, Takeuchi D, Watanabe H, Yamamoto T 2006 Diamond Relat. Mater. 15 264
[26] Rezek B, Watanabe H, Nebel C E 2006 Appl. Phys. Lett. 88 042110
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[1] Wang L, Ouyang X P, Fan R Y, Zhang Z B, Pan H B, Liu L Y, Lü F X, Bu B A 2008 Chin. Phys. B 17 3644
[2] Drory M D, Hutchinson J W 1994 Science 263 1753
[3] Zhou L, Jia X P, Ma H A, Zheng Y J, Li Y T 2008 Chin. Phys. B 17 4665
[4] Fang W, Jiang Z G, Liang J Q, Liang Z Z, Wang W B, Zheng N 2009 Acta Phys. Sin. 58 8033 (in Chinese) [方 伟、姜志刚、梁静秋、梁中翥、王维彪、郑 娜 2009 58 8033]
[5] Yang Y N, Yan J F, Zhai C X, Zhang F C, Zhang W H, Zhang Z Y Acta Phys. Sin. (in Chinese) [杨彦宁、闫军锋、翟春雪、张富春、张威虎、张志勇 ](已接受)
[6] Liu F B, Wang J D, Chen D R 2008 Acta Phys. Sin. 57 1171 (in Chinese) [刘峰斌、汪家道、陈大融 2008 57 1171]
[7] Garrido A J, Heimbeck T, Stutzmann M 2005 Phys. Rev. B 71 245310
[8] Kanai C, Watanabe K, Takakuwa Y 2001 Phys. Rev. B 63 235311
[9] Liu F B, Wang J D, Liu B, Li X M, Chen D R 2007 Diamond Relat. Mater. 16 454
[10] Girard H A, Simon N, Ballutaud D, Rochefoucauld E L, Etcheberry A 2007 Diamond Relat. Mater. 16 888
[11] Loh K P, Xie X N, Lim Y H, Toe E J, Zheng J C, Ando T 2002 Surf. Sci. 505 93
[12] Chu C J, D’Evelyn M P, Hauge R H, Margrave J L 1991 J. Appl. Phys. 70 1695
[13] Liu F B, Wang J D, Chen D R, Yan D Y 2009 Chin. Phys. B 18 2041
[14] Maier F, Ristein J, Ley L 2001 Phys. Rev. B 64 165411
[15] Bobrov K, Mayne A, Dujardin G 2001 Nature. 413 616
[16] Hamza A V, Kubiak G D, Stulen R H 1990 Surf. Sci. 237 35
[17] Yang S H, Drabold D A, Adams J B 1993 Phys. Rev. B 48 5261
[18] Zhang Z, Wensell M, Bernholc J 1995 Phys. Rev. B 51 5291
[19] Pehrsson P E. Mercer T W. Chaney J A 2002 Surf. Sci. 497 13
[20] Sque S J, Jones R, Briddon P R 2006 Phys. Rev. B 73 085313
[21] Davidson B N, Pickett W E 1994 Phys. Rev. B 49 11253
[22] Bobrov K, Mayne A, Comtet G, Dujardin G, Hellner L, Hoffman A 2003 Phys. Rev. B 68 195416-1
[23] Kawarada H, Sasaki H, Sato A 1995 Phys. Rev. B 52 11351
[24] Maier F, Riedel M, Mantel B, Ristein J, Ley L 2000 Phys. Rev. Lett. 85 3472
[25] Nebel C E, Kato H, Rezek B, Shin D, Takeuchi D, Watanabe H, Yamamoto T 2006 Diamond Relat. Mater. 15 264
[26] Rezek B, Watanabe H, Nebel C E 2006 Appl. Phys. Lett. 88 042110
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