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The electronic structures of pure, Zn doped, and Zn, O codoped wurtzite AlN are calculated by using first-principles ultrasoft pseudopotential approach to the plane wave based on the density functional theory, and the crystal structure, the energy bands, the electronic density of states, the differential charge distribution and the charge population. The results show that in the Zn, O codoped method, the introduction of active donator, atom O, causes acceptor energy level to shift toward low energy, thereby forming the energy levels of shallow acceptor. At the same time, the energy band widens and nonlocal characteristics become significant, thereby increasing the doping concentration of Zn atoms and the stability of the system. Zn, O codoping is more conducible to obtaining the p-type AlN.
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Keywords:
- first-principle /
- AlN /
- electronic structure /
- p-type codoping
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[21] Vanderbilt D 1990 Phys. Rev. B 41 7892
[22] Perdew J, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[23] Miwa K, Fukumoto A 1993 Phys. Rev. B 48 7897
[24] Lin Z, Guo Z Y, Bi Y J, Dong Y C 2009 Acta Phys. Sin. 58 1917 (in Chinese) [林 竹、郭志友、毕艳军、董玉成 2009 物理学报 58 1917]
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[1] Ye H G, Chen G D, Zhu Y Z, Zhang Y W 2007 Acta Phys. Sin. 56 5376 (in Chinese) [耶红刚、陈光德、竹有章、张俊武 2007 物理学报 56 5376]
[2] Zhang L M, Fan G H, Ding S F 2007 Acta Phys. Chim. Sin. 23 1498 (in Chinese) [张丽敏、范广涵、丁少锋 2007 物理化学学报 23 1498]
[3] Yang K T, Chen G H 2005 Shandong Ceramics 28 17 (in Chinese) [杨克涛、陈光辉 2005 山东陶瓷 28 17]
[4] Huang J P, Wang L W, Lin C L 1999 Functional Materials 30 141 (in Chinese) [黄继颇、王连卫、林成鲁 1999 功能材料 30 141]
[5] Zhou J C, Shi Z J 2007 Materials Review 21 14 (in Chinese) [周继承、石之杰 2007 材料导报 21 14]
[6] Taniysu Y, Kasu M, Kobayashi N 2002 Appl. Phys. Lett. 81 1255
[7] Taniyasu Y, Kasu1 M, Makimoto T 2006 Nature 441 25
[8] Nepal N, Nakarmi M L, Jang H U, Lin J Y, Jiang H X 2006 Appl. Phys. Lett. 89 192111
[9] Dong Y C, Guo Z Y, Bi Y J, Lin Z 2009 Chin. J. Lum in. 30 314 (in Chinese) [董玉成、郭志友、毕艳军、林 竹 2009 发光学报 30 314]
[10] Zhang Y 2008 Ph.D Thesis (Huazhong University of Science ＆ Technology) (in Chinese) [张 勇 2008 博士学位论文(华中科技大学)]
[11] Zhao H F, Cao Q X, Li J T 2008 Acta Phys. Sin. 57 5828 (in Chinese) [赵慧芳、曹全喜、李建涛 2008 物理学报 57 5828 ]
[12] Chen K, Fan G H, Zhang Y,Ding S F 2008 Acta Phys. Sin. 57 3138 (in Chinese) [陈 琨、范广涵、章 勇、丁少锋 2008 物理学报 57 3138]
[13] Deng B, Sun H Q, Guo Z Y, Gao X Q 2010 Acta Phys. Sin. 59 1212 (in Chinese) [邓 贝、孙慧卿、郭志友、高小奇 2010 物理学报 59 1212]
[14] Xue S W, Zu X T, Shao L X, Yuan Z L, Xiang X, Deng H 2008 Chin. Phys. B 17 2240
[15] Zuo C Y, Wen J, Bai Y L 2010 Chin. Phys. B 19 047101
[16] Ye Z Z, Lv J G, Zhan Y Z, He H P 2009 ZnO: Doping and Application (Hangzhou: Zhengjiang University Press) p105 (in Chinese) [叶志镇、吕建国、张银珠、何海平 2009 氧化锌半导体材料掺杂技术与应用(杭州:浙江大学出版社)第105页]
[17] Wu R Q, Shen L, Yang M, Sha Z D, Cai Y Q, Feng Y P 2008 Phys. Rev. B 77 073203
[18] Gao X Q, Guo Z Y, Cao D X, Zhang Y F, Sun H Q, Deng B 2010 Acta Phys. Sin. 59 3418 (in Chinese) [高小奇、郭志友、曹东兴、张宇飞、孙慧卿、邓 贝 2010 物理学报 59 3418]
[19] Ishihara M, Li S J, Yumoto H, Akashi K, Ide Y 1998 Thin Solid Films 316 152
[20] Segall M D, Lindan P, Probet M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. Condens Matter 14 2717
[21] Vanderbilt D 1990 Phys. Rev. B 41 7892
[22] Perdew J, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[23] Miwa K, Fukumoto A 1993 Phys. Rev. B 48 7897
[24] Lin Z, Guo Z Y, Bi Y J, Dong Y C 2009 Acta Phys. Sin. 58 1917 (in Chinese) [林 竹、郭志友、毕艳军、董玉成 2009 物理学报 58 1917]
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