第一性原理研究Te-N共掺p型ZnO

姚光锐; 范广涵; 郑树文; 马佳洪; 陈峻; 章勇; 李述体; 宿世臣; 张涛

doi:10.7498/aps.61.176105

摘要

采用基于密度泛函理论的第一性原理赝势法对Te-N共掺杂ZnO体系的晶格结构、杂质态密度和电子结构进行了理论分析.研究表明, N掺杂引起晶格收缩,而Te的掺入引起晶格膨胀, 从而减小晶格应力促进N的掺杂,并且Te由于电负性小于O而带正电, Te在ZnO中作为等电子施主而存在.研究发现, N掺杂体系中在费米能级附件形成窄的深受主能级, 而Te-N共掺体系中, N杂质带变宽,空穴更加离域,同时,空穴有效质量变小,受主能级变浅, 更有利于实现p型特性.因此, Te-N共掺有望成为一种更为有效的p型掺杂手段.

关键词:

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:

作者及机构信息

1.
华南师范大学光电子材料与技术研究所, 广州 510631;

2.
广东工业大学实验教学部, 广州 510006

基金项目: 国家自然科学基金(批准号: 61176043); 广东省战略性新兴产业LED产业项目(批准号: 2010A081002005, 2011A081301003) 和广东省教育部产学研项目(批准号: 2010B090400192)资助的课题.

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).

参考文献

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[34]	Wu H L, Zheng R S, Liu W, Meng S, Huang J Y 2010 J. Appl. Lett 108 053715
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[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

施引文献

[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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