First-principles study of p-type ZnO by Te-N codoping

Yao Guang-Rui; Fan Guang-Han; Zheng Shu-Wen; Ma Jia-Hong; Chen Jun; Zhang Yong; Li Shu-Ti; Su Shi-Chen; Zhang Tao

doi:10.7498/aps.61.176105

Abstract

The crystal structure, density of states and electronic structures of Te-N doped ZnO are investigated from the first-principles pseudo-potential approach based on density functional theory. It is found that the incorporation of N into ZnO induces contraction of lattice, while Te incorporation will cause expansion of lattice. Thus, the co-doping of both Te and N is conducible to the incorporation of N with minimum lattice strain. Besides, Te atoms is positively charged because the electronegativity of Te is smaller than that of O. Consequently, Te atom is expected to act as an isoelectronic donor in ZnO. Moreover, the acceptor level of N doped ZnO is narrow and deep. While in the Te-N doped ZnO system, N-impurity bandwidth at the top of valence band becomes larger, while tends to delocalize the hole. Meantime, the system obtains shallower acceptor levels and lighter mass of acceptors. The results suggest that the codoping of Te-N is an effective p-type doping method in ZnO.

Keywords:

Authors and contacts

1.
Institute of Opto-Electronic Materials and Technology, South China Normal University, Guangzhou 510631, China;
2.
Experimental Teaching Center, Guangdong University of Technology, Guangzhou 510006, China
Funds: Project supported by the National Natural Science Foundation of China (Grant No. 61176043), the Fund for Strategic and Emerging Industries of Guangdong Province (Grant Nos. 2010A081002005, 2011A081301003), and the Cooperation Project in Industry, University and Institution of Guangdong Province and Ministry of Education (Grant No. 2010B090400192).

References

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Cited By

[1]	Pearton S J, Norton D P, Ip K, Heo Y W, Steiner T 2004 J. Vac. Sci. Technol. B 22 932
[2]	Kang S H, Hwang D K, Park S J 2005 Appl. Phys. Lett. 86 211902
[3]	Chang Y L, Zhang Q F, Sun H W, J ing L 2007 Acta Phys. Sin. 56 2399 (in Chinese) [常艳玲, 张琦锋, 孙晖吴, 锦雷 2007 56 2399]
[4]	Qiao Q, Li B H, Shan C X, Liu J S, Yu J, Xie X H, Zhang Z Z, Ji T B, Jia Y, Shen D Z 2012 Mater. Lett. 74 104
[5]	Wang Z L 2003 Adv. Mater. 15 432
[6]	Bar M, Reichardt J, Grimm A 2005 J. Appl. Phys. 98 5370221
[7]	Yan Y F, Al-jassim M M, Wei S H 2006 Appl. Phys. Lett. 89 181912
[8]	Yan Y F, Wei S H 2008 Phys. Stat. Sol. (b) 245 641
[9]	Bian J M, Li X M, Zhang C Y 2004 Appl. Phys. Lett. 85 4070
[10]	Nakano Y, Morikawa T, Ohwaki T, Taga Y 2006 Appl. Phys. Lett. 88 172103
[11]	Li J, Wei S H, Li S S, Xia J B 2006 Phys. Rev. B 74 081201
[12]	Park C H, Zhang S B, Wei S H 2002 Phys. Rev. B 66 073202
[13]	Yamamoto T, Katayama-Yoshida H 1999 Jpn. J. Appl. Phys. 38 L166
[14]	Wei S H, Zhang S B 2002 Phys. Rev. B 66 155211
[15]	Xing H Y, Fan G H, Zhang Y, Zhao D G 2009 Acta Phys. Sin. 58 450 (in Chinese) [刑海英, 范广涵, 章勇, 赵德刚 2009 58 450]
[16]	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 57 5828]
[17]	Hu Z G, Duan M Y, Xu M, Zhou X, Chen Q Y, Dong C J, Linghu R F 2009 Acta Phys. Sin. 58 1166 (in Chinese) [胡志刚, 段满益, 徐明, 周勋, 陈青云, 董成军, 令狐荣锋 2009 58 1166]
[18]	Park S H, Minegishi T, Lee H J, Park J S, Im I H 2010 J. Appl. Phys. 108 093518
[19]	Park S H, Minegishi T, Oh D C, Lee H J, Taishi T, Park J S, Jung M, Chang J H, Im I H, Ha J, Hong S, Yonenaga I, Chikyow T, Yao T 2010 Appl. Phys. Express 3 031103
[20]	Tang K, Gu S L, Wu K P, Zhu S M, Ye J D, Zhang R, Zheng Y D 2010 Appl. Phys. Lett. 96 242101
[21]	Segall M D, Lindan P J D, Probert MJ 2002 J Phys. Cond. Matt. 14 2717
[22]	Keiji W, Masatoshi S, Hideaki T 2001 Electrochemistry 69 407
[23]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[24]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[25]	Monkhorst H J, Parkk J D 1976 Phys. Rev. B 13 5188
[26]	Decremp S F, Datchi F, Saitta A M, Polian A, Pascarelli S, DiCicco A, Itie J P, Baudelet F 2003 Phys. Rev. B 68 104101
[27]	Jaffe J E, Snydern J A, Lin Z, HessA C 2000 Phys. Rev. B 62 1660
[28]	Zuo C Y, Wen J, Zhu S L, Zhong C 2010 Opt. Mater. 32 595
[29]	Schleife A, Fuchs F, Furthmuller J, Bechstedt F 2006 Phys. Rev. B 73 245212
[30]	Osuch D, Lombardi E B, Gebicki W 2006 Phys. Rev. B 73 075202
[31]	Godby R W, Schluter M, Sham L J 1988 Phys. Rev. B 37 10159
[32]	Chen K, Fan G H, Zhang Y, Ding S F 2008 Acta Phys. Sin. 57 3318 (in Chinese) [陈琨, 范广涵, 章勇, 丁少锋 2008 57 3318]
[33]	Chen L L, Lu J G, Ye Z Z, Lin Y M, Zhao B H, Ye Y M, Li J S, Zhu L P 2005 Appl. Phys. Lett. 87 252106
[34]	Wu H L, Zheng R S, Liu W, Meng S, Huang J Y 2010 J. Appl. Lett 108 053715
[35]	Katayama-Yoshida H, Nishimatsu T, Yamamoto T, Orita N 2001 J. Phys.: Condens. Matter 13 8901
[36]	Yamamoto T 2003 Jpn. J. Appl. Phys. 42 L514
[37]	Li J B, Wei S H, Li S S, Xia J B 2006 Phys. Rev. B 74 081201
[38]	Yan Y F, Li J B, Wei S H, Al-Jassim M M 2007 Phys. Rev. Lett. 98 135506
[39]	Vigué F, Vennegues P, Vezian S, Laugt M, Faurie J P 2001 Appl. Phys. Lett. 79 194

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Vol. 61, Issue 17 - 2012-09-05

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