In掺杂ZnO电子结构的第一性原理研究

刘小村; 季燕菊; 赵俊卿; 刘立强; 孙兆鹏; 董和磊

doi:10.7498/aps.59.4925

摘要

采用第一性原理平面波超软赝势,计算了纤锌矿ZnO和不同掺杂量下In掺杂ZnO晶体的能带结构、态密度和分波态密度.计算表明,In的掺杂导致ZnO禁带宽度变窄.随着掺杂量的增大,InxZn1－xO的导带底和价带顶同时下降,但是导带底比价带顶下降得多,这导致了带隙的变窄.此外,In掺杂使晶胞晶格常数增大,这对带隙的变窄也有一定作用.

关键词:

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.

Keywords:

作者及机构信息

(1)山东建筑大学理学院,济南 250101; (2)山东建筑大学材料科学与工程学院,济南 250101; (3)山东大学物理学院,济南 250100; (4)山东师范大学物理与电子科学学院,济南 250014

基金项目: 山东省优秀中青年科学家科研奖励基金(批准号:2006BSB01447)资助的课题.

Authors and contacts

(1)School of Science, Shandong Jianzhu University, Jinan 250101, China; (2)College of Materials Science and Engineering , Shandong Jianzhu University, Jinan 250101, China (3)School of Physics, Shandong University, Jinan 250100, China; (4)College of Physics and Electronics, Shandong Normal University, Jinan 250014, China

参考文献

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施引文献

[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 物理学报 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 物理学报 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 物理学报 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 物理学报 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 物理学报 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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