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The band structure, total density of states and partial density of states of pure and In-doped wurtzite ZnO have been investigated by using the first-principles ultrasoft pseudo potential approach of the plane wave. The calculation indicates that the band gap of ZnO is reduced by In doping. The energies of both the conduction band minimum and the valence band maximum decrease with increasing In-doping concentration, but the decrease of the conduction band minimum is much more pronounced than that of the valence band maximum, which leads to narrowing of the band gap. Moreover, it was found that In-doping can cause increase of the lattice constant, which also reduces the band gap.
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Keywords:
- density functional theory /
- electronic structures /
- In-doped ZnO
[1] Fan X M, Lian J S, Guo Z X, Lu H J 2005 Appl. Surf. Sci. 239 176
[2] Bagnall D M, Chen Y F, Zhu Z, Yao T, Koyama S, Shen M Y, Goto T 1997 Appl. Phys. Lett. 70 2230
[3] Ryu Y R, Kim W J, White H W 2000 J. Cryst. Growth 19 419
[4] Aoki T, Hatanaka Y, Look D C 2000 Appl. Phys. Lett. 76 3257
[5] Park W I, Yi G C, Jang H M 2001 Appl. Phys. Lett. 79 2022
[6] Zhang D H, Zhang X J, Wang Q P, Sun Z 2004 Chin. J. Lumin. 25 111(in Chinese) [张德恒、张锡健、王卿璞、孙 征 2004 发光学报 25 111]
[7] Makino T, Chia C H, Tuan N T, Segawa Y, Kawasaki M, Ohtomo A, Tamura K 2000 Appl. Phys. Lett. 77 1632
[8] Ma D W, Ye Z Z, Chen L L 2004 Phys. Status Solidi A 201 2929
[9] Kumar P M R, Kartha C S, Vijayakumar K P 2005 J. Appl. Phys. 98 3509
[10] Jin X L, Lou S Y, Kong D G, Li Y C, Du Z L 2006 Acta Phys. Sin. 55 4809 (in Chinese)[靳锡联、娄世云、孔德国、李蕴才、杜祖亮 2006 55 4809]
[11] Tang X, Lü H F, Ma C Y, Zhao J J, Zhang Q Y 2008 Acta Phys. Sin. 57 7806(in Chinese)[唐 鑫、吕海峰、马春雨、赵纪军、张庆瑜 2008 57 7806]
[12] Duan M Y, Xu M, Zhou H P, Chen Q Y, Hu Z G, Dong C J 2008 Acta Phys. Sin. 57 6520 (in Chinese)[段满益、徐 明、周海平、陈青云、胡志刚、董成军 2008 57 6520]
[13] Huang D, Shao Y Z, Chen D H, Guo J, Li G X 2008 Acta Phys. Sin. 57 1078 (in Chinese) [黄 丹、邵元智、陈弟虎、郭 进、黎光旭 2008 57 1078]
[14] Hohenberg P, Kohn W 1964 Phys. Rev. B 136 864
[15] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. : Condens. Matter 14 2717
[16] Vanderbilt D 1990 Phys. Rev. B 41 7892
[17] Monkhorst H J, Park J D 1976 Phys. Rev. B 13 5188
[18] Pack J D, Monkhorst H J 1977 Phys. Rev. B 16 1748
[19] Payne M C, Teter M P, Allan D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[20] Decremps F, Datchi F, Saitta A M, Polian A 2003 Phys. Rev. B 68 104101
[21] Jaffe J E, Snyder J A, Lin Z, Hess A C 2000 Phys. Rev. B 62 1660
[22] Schleife A, Fuchs F, Furthmuller J, Bechstedt F 2006 Phys. Rev. B 73 245212
[23] Janotti A, Segev D, van de Walle C G 2006 Phys. Rev. B 74 045202
[24] Anisimov V I, Aryasetiawan F, Lichtenstein A I 1997 J. Phys: Condens. Matter 9 767
[25] Tang X, Lü H F, Ma C Y, Zhao J J, Zhang Q Y 2008 Acta Phys. Sin. 57 1066(in Chinese)[唐 鑫、吕海峰、马春雨、赵纪军、张庆瑜 2008 57 1066]
[26] Delley B 2000 J. Chem. Phys. 113 7756
[27] Koelling D D, Harmon B N 1977 J. Phys. C: Solid State Phys. 10 3107
[28] Douglas M, Kroll N M 1974 Ann. Phys. 82 89
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[1] Fan X M, Lian J S, Guo Z X, Lu H J 2005 Appl. Surf. Sci. 239 176
[2] Bagnall D M, Chen Y F, Zhu Z, Yao T, Koyama S, Shen M Y, Goto T 1997 Appl. Phys. Lett. 70 2230
[3] Ryu Y R, Kim W J, White H W 2000 J. Cryst. Growth 19 419
[4] Aoki T, Hatanaka Y, Look D C 2000 Appl. Phys. Lett. 76 3257
[5] Park W I, Yi G C, Jang H M 2001 Appl. Phys. Lett. 79 2022
[6] Zhang D H, Zhang X J, Wang Q P, Sun Z 2004 Chin. J. Lumin. 25 111(in Chinese) [张德恒、张锡健、王卿璞、孙 征 2004 发光学报 25 111]
[7] Makino T, Chia C H, Tuan N T, Segawa Y, Kawasaki M, Ohtomo A, Tamura K 2000 Appl. Phys. Lett. 77 1632
[8] Ma D W, Ye Z Z, Chen L L 2004 Phys. Status Solidi A 201 2929
[9] Kumar P M R, Kartha C S, Vijayakumar K P 2005 J. Appl. Phys. 98 3509
[10] Jin X L, Lou S Y, Kong D G, Li Y C, Du Z L 2006 Acta Phys. Sin. 55 4809 (in Chinese)[靳锡联、娄世云、孔德国、李蕴才、杜祖亮 2006 55 4809]
[11] Tang X, Lü H F, Ma C Y, Zhao J J, Zhang Q Y 2008 Acta Phys. Sin. 57 7806(in Chinese)[唐 鑫、吕海峰、马春雨、赵纪军、张庆瑜 2008 57 7806]
[12] Duan M Y, Xu M, Zhou H P, Chen Q Y, Hu Z G, Dong C J 2008 Acta Phys. Sin. 57 6520 (in Chinese)[段满益、徐 明、周海平、陈青云、胡志刚、董成军 2008 57 6520]
[13] Huang D, Shao Y Z, Chen D H, Guo J, Li G X 2008 Acta Phys. Sin. 57 1078 (in Chinese) [黄 丹、邵元智、陈弟虎、郭 进、黎光旭 2008 57 1078]
[14] Hohenberg P, Kohn W 1964 Phys. Rev. B 136 864
[15] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. : Condens. Matter 14 2717
[16] Vanderbilt D 1990 Phys. Rev. B 41 7892
[17] Monkhorst H J, Park J D 1976 Phys. Rev. B 13 5188
[18] Pack J D, Monkhorst H J 1977 Phys. Rev. B 16 1748
[19] Payne M C, Teter M P, Allan D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[20] Decremps F, Datchi F, Saitta A M, Polian A 2003 Phys. Rev. B 68 104101
[21] Jaffe J E, Snyder J A, Lin Z, Hess A C 2000 Phys. Rev. B 62 1660
[22] Schleife A, Fuchs F, Furthmuller J, Bechstedt F 2006 Phys. Rev. B 73 245212
[23] Janotti A, Segev D, van de Walle C G 2006 Phys. Rev. B 74 045202
[24] Anisimov V I, Aryasetiawan F, Lichtenstein A I 1997 J. Phys: Condens. Matter 9 767
[25] Tang X, Lü H F, Ma C Y, Zhao J J, Zhang Q Y 2008 Acta Phys. Sin. 57 1066(in Chinese)[唐 鑫、吕海峰、马春雨、赵纪军、张庆瑜 2008 57 1066]
[26] Delley B 2000 J. Chem. Phys. 113 7756
[27] Koelling D D, Harmon B N 1977 J. Phys. C: Solid State Phys. 10 3107
[28] Douglas M, Kroll N M 1974 Ann. Phys. 82 89
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