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The geometrical and electronic structures, the dopant formation energies, lattice constants, band structure and density of states of p-type SiC are calculated by the first principles of plane wave ultra-soft pseudo-potential method based on density functional theory. The band structures of different concentrations of B, Al and Ga are calculated. The results of the electronic structure show that the band gap narrows with the increase of doping concentration of B and the band gap widens with the increase of doping concentration of Al and Ga. At the same concentration the band gap of Ga doped SiC is wider than that of Al doped SiC, the band gap of Al doped SiC is wider than B doped SiC.
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Keywords:
- SiC /
- electronic structure /
- doping /
- VASP
[1] Lee K K, Ishida Y 2003 IEEE Electron Dev. Lett. 24 466
[2] Okamoto M , Suzuki S , Kato M 2004 IEEE Electron Dev. Lett.25 405
[3] Lv M Y, Chen Z W, Li L X, Liu R P 2006 Acta Phys. Sin.553576 (in Chinese) [吕梦雅、陈洲文、李立新、刘日平 2008 55 3576]
[4] Nelson W E, Halden F A, Rosengreen A 1966 J Appl. Phys.37 333
[5] Neudeck P G, Larkin D J, Starr J E, Powell J A, Salupo C, Matus L G 1994 IEEE Trans. Electron Dev.41 826
[6] Bimberg D, Altarelli M, Lipari N O 1981 Solid State Commun. 40 437
[7] Goldberg Yu, Levinshtein M E, Rumyantsev S L 2001 Properties of Advanced Semiconductor Materials GaN, AlN, SiC, BN, SiC, SiGe (New York: John Wiley and Sons) p93
[8] Ruff M, Mitlehner H, Helbig R 1994 IEEE Trans. Electron Dev. 41 1040
[9] Lambrecht W R L, Segall B, Suttrop W, Yoganathan M, Devaty R P, Choyke W J, Edmond J A, Powell J A, Alouani M 1993 Appl. Phys. Lett. 63 2747
[10] Song J X, Yang Y T, Chai C C, Liu H X, Ding R X 2008 Journal of Xidian University 35 (in Chinese) [宋久旭、杨银堂、柴长春、刘红霞、丁瑞雪 2008 西安电子科技大学学报 35]
[11] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[12] Kresse G, Furthmuller J 1996 Comput. Mat. Sci. 6 15
[13] Kresse G, Furthmuller J 1996 Phys. Rev. B54 11169
[14] Quyang X F, Shi S Q, Quyang C Y, Jiang D Y, Liu D S 2007 Chin. Phys. 16 3042
[15] Li X B, Shi E W, Chen Z Z, Xiao B 2008 Jinorg Mater 23 238 (in Chinese) [李祥彪、施尔畏、陈之战、肖 兵 2008 无机材料学报 23 238]
[16] Baumeier B, Kruger P, Pollmann J 2006 Phys. Rev. B 73 195205
[17] Zhang C, Wang C L, Li J C, Yang K, Zhang Y F, Wu Q Z 2008 Mater. Chem. Phic. 107 215
[18] Ching X Y, Xu Y N, Rulis P, Ouyang L Z 2006 Mater. Sci. Eng. A 422 147
[19] Ye H G, Chen G D, Zhu Y Z, Zhang J W 2007 Acta Phys. Sin. 561687 (in Chinese) [耶红刚、陈光德、竹有章、张俊武 2007 56 1687]
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[1] Lee K K, Ishida Y 2003 IEEE Electron Dev. Lett. 24 466
[2] Okamoto M , Suzuki S , Kato M 2004 IEEE Electron Dev. Lett.25 405
[3] Lv M Y, Chen Z W, Li L X, Liu R P 2006 Acta Phys. Sin.553576 (in Chinese) [吕梦雅、陈洲文、李立新、刘日平 2008 55 3576]
[4] Nelson W E, Halden F A, Rosengreen A 1966 J Appl. Phys.37 333
[5] Neudeck P G, Larkin D J, Starr J E, Powell J A, Salupo C, Matus L G 1994 IEEE Trans. Electron Dev.41 826
[6] Bimberg D, Altarelli M, Lipari N O 1981 Solid State Commun. 40 437
[7] Goldberg Yu, Levinshtein M E, Rumyantsev S L 2001 Properties of Advanced Semiconductor Materials GaN, AlN, SiC, BN, SiC, SiGe (New York: John Wiley and Sons) p93
[8] Ruff M, Mitlehner H, Helbig R 1994 IEEE Trans. Electron Dev. 41 1040
[9] Lambrecht W R L, Segall B, Suttrop W, Yoganathan M, Devaty R P, Choyke W J, Edmond J A, Powell J A, Alouani M 1993 Appl. Phys. Lett. 63 2747
[10] Song J X, Yang Y T, Chai C C, Liu H X, Ding R X 2008 Journal of Xidian University 35 (in Chinese) [宋久旭、杨银堂、柴长春、刘红霞、丁瑞雪 2008 西安电子科技大学学报 35]
[11] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[12] Kresse G, Furthmuller J 1996 Comput. Mat. Sci. 6 15
[13] Kresse G, Furthmuller J 1996 Phys. Rev. B54 11169
[14] Quyang X F, Shi S Q, Quyang C Y, Jiang D Y, Liu D S 2007 Chin. Phys. 16 3042
[15] Li X B, Shi E W, Chen Z Z, Xiao B 2008 Jinorg Mater 23 238 (in Chinese) [李祥彪、施尔畏、陈之战、肖 兵 2008 无机材料学报 23 238]
[16] Baumeier B, Kruger P, Pollmann J 2006 Phys. Rev. B 73 195205
[17] Zhang C, Wang C L, Li J C, Yang K, Zhang Y F, Wu Q Z 2008 Mater. Chem. Phic. 107 215
[18] Ching X Y, Xu Y N, Rulis P, Ouyang L Z 2006 Mater. Sci. Eng. A 422 147
[19] Ye H G, Chen G D, Zhu Y Z, Zhang J W 2007 Acta Phys. Sin. 561687 (in Chinese) [耶红刚、陈光德、竹有章、张俊武 2007 56 1687]
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