Mn-N共掺p型ZnO的第一性原理计算

陈立晶; 李维学; 戴剑锋; 王青

doi:10.7498/aps.63.196101

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摘要

基于密度泛函理论的第一性原理平面波超软赝势法对ZnO（Mn，N）体系的晶格结构、形成能、态密度以及电荷密度进行了计算和理论研究. 研究结果表明，Mn和N共掺杂ZnO体系具有更低的杂质形成能和更高的化学稳定性，更加适合p型掺杂. Mn和N以1：2的比例掺杂时，体系的形成能降低，体系更稳定；同时，体系中形成双受主能级缺陷，使得杂质固溶度增大，体系中载流子数增多，p型化特征更明显. 此外，研究发现相比于N单掺杂ZnO体系，Mn和N原子共掺杂ZnO体系有更多的杂质态密度穿越费米能级，在导带与价带之间形成更宽的受主N 2p的杂质态，同时空穴有效质量变小. 与Mn-N共掺杂体系相比，Mn-2N共掺杂体系的受主杂质在费米能级附近的态密度更加弥散，非局域化特征明显. 因此，Mn-N共掺杂有望成为p型掺杂的更有效的手段.

关键词:

作者及机构信息

1.
兰州理工大学, 省部共建有色金属先进加工与再利用国家重点实验室, 兰州 730050;

2.
兰州理工大学理学院, 兰州 730050

基金项目: 甘肃省科技计划（批准号：1010RJZA045）资助的课题.

参考文献

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[2]	Teng X Y, Wu Y H, Yu W, Gao W, Fu G S 2012 Chin. Phys. B 21 097105
[3]	Wardle M G, Goss J P, Briddon P R 2005 Phys. Rev. B 71 155205
[4]	Mohamed G A, Add EI-Moiz A B, Rashad M 2005 Physica. B 370 158
[5]	Li P, Deng S H, Zhang X Y, Zhang L, Liu G H, Jiang Y 2010 Commun. Theor. Phys. 54 723
[6]	Sun F, Shan C X, Wang S P, Li B H, Zhang J Y, Zhang Z Z, Zhao D X, Yao B, Shen, Fan X W 2010 Applied Surface Science 256 3390
[7]	Yamamoto T, Katayama-Yoshida H 2000 Cryst. Growth 214 552
[8]	Li P, Deng S H, Zhang L 2010 Chin. Phys. B 19 117102
[9]	Liu J S, Shan C X, Shen H, Li B H, Zhang Z Z, Liu L, Zhang L G, Shen D Z 2012 Appl. Phys. Lett. 101 011106
[10]	Yang T Y, Kong C Y, Ruan H B, Qin G P, Li W J, Liang W W, Meng X D, Zhao Y H, Fang L, Cui Y T 2012 Acta. Phys. Sin. 61 168101(in Chinese) [杨天勇, 孔春阳, 阮海波, 秦国平, 李万俊, 梁薇薇, 孟祥丹, 赵永红, 方亮, 崔玉婷 2012 物理学报 61 168101]
[11]	Segall M D, Lindan P L D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 Journal of Physics Condensend Matter 14 2717
[12]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Lett. 77 183865
[13]	Monkhorst H J, Park J D, Freeman D L 1979 Solid State Canmunications 29 723
[14]	HAUKSSON I S, SIMPSON J, WANG SY 1992 Appl. Phys. Lett 18 2208
[15]	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 物理学报 57 3318]
[16]	Yao G R, Fan G H, Zheng S W, Ma J H, Chen J, Zhang Y, Li S T, Su S C, Zhang T 2012 Acta Phys. Sin. 61 176105(in Chinese) [姚光锐, 范广涵, 郑树文, 马佳洪, 陈峻, 章勇, 李述体, 宿世臣, 张涛 2012 物理学报 61 176105]
[17]	Janotti A, Walle C G V 2007 Phys. Rev. B 76 165202
[18]	Decremp S F, Datci F, Saitta A M, Polian A, Pascarelli S, DiCicco A, Itie J P, Baudelet F 2003 Phys. Rev. B 68 104101
[19]	Jaffe J E, Snydern J A, Lin Z, HessA C 2000 Phys. Rev. B 62 1660
[20]	Zuo C Y, Wen J, Zhu S L, Zhong C 2010 Optical Materials 32 595
[21]	Zhao H F, Cao Q X, Li J T 2008 Acta. Phys. Soc. 57 5828(in Chinese) [赵慧芳, 曹全喜, 李建涛 2008 物理学报 57 5828]
[22]	Yuan D, Luo H F, Huang D H, Wang F H 2011 Acta. Phys. Sin. 60 077101(in Chinese) [袁娣, 罗华锋, 黄多辉, 王藩侯 2011 物理学报 60 077101]

施引文献

[1]	Wang G P, Chu S, Zhan N, Liu Y Q, Chernyak L, Liu J L 2011 Appl. Phys. Lett. 98 041107
[2]	Teng X Y, Wu Y H, Yu W, Gao W, Fu G S 2012 Chin. Phys. B 21 097105
[3]	Wardle M G, Goss J P, Briddon P R 2005 Phys. Rev. B 71 155205
[4]	Mohamed G A, Add EI-Moiz A B, Rashad M 2005 Physica. B 370 158
[5]	Li P, Deng S H, Zhang X Y, Zhang L, Liu G H, Jiang Y 2010 Commun. Theor. Phys. 54 723
[6]	Sun F, Shan C X, Wang S P, Li B H, Zhang J Y, Zhang Z Z, Zhao D X, Yao B, Shen, Fan X W 2010 Applied Surface Science 256 3390
[7]	Yamamoto T, Katayama-Yoshida H 2000 Cryst. Growth 214 552
[8]	Li P, Deng S H, Zhang L 2010 Chin. Phys. B 19 117102
[9]	Liu J S, Shan C X, Shen H, Li B H, Zhang Z Z, Liu L, Zhang L G, Shen D Z 2012 Appl. Phys. Lett. 101 011106
[10]	Yang T Y, Kong C Y, Ruan H B, Qin G P, Li W J, Liang W W, Meng X D, Zhao Y H, Fang L, Cui Y T 2012 Acta. Phys. Sin. 61 168101(in Chinese) [杨天勇, 孔春阳, 阮海波, 秦国平, 李万俊, 梁薇薇, 孟祥丹, 赵永红, 方亮, 崔玉婷 2012 物理学报 61 168101]
[11]	Segall M D, Lindan P L D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 Journal of Physics Condensend Matter 14 2717
[12]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Lett. 77 183865
[13]	Monkhorst H J, Park J D, Freeman D L 1979 Solid State Canmunications 29 723
[14]	HAUKSSON I S, SIMPSON J, WANG SY 1992 Appl. Phys. Lett 18 2208
[15]	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 物理学报 57 3318]
[16]	Yao G R, Fan G H, Zheng S W, Ma J H, Chen J, Zhang Y, Li S T, Su S C, Zhang T 2012 Acta Phys. Sin. 61 176105(in Chinese) [姚光锐, 范广涵, 郑树文, 马佳洪, 陈峻, 章勇, 李述体, 宿世臣, 张涛 2012 物理学报 61 176105]
[17]	Janotti A, Walle C G V 2007 Phys. Rev. B 76 165202
[18]	Decremp S F, Datci F, Saitta A M, Polian A, Pascarelli S, DiCicco A, Itie J P, Baudelet F 2003 Phys. Rev. B 68 104101
[19]	Jaffe J E, Snydern J A, Lin Z, HessA C 2000 Phys. Rev. B 62 1660
[20]	Zuo C Y, Wen J, Zhu S L, Zhong C 2010 Optical Materials 32 595
[21]	Zhao H F, Cao Q X, Li J T 2008 Acta. Phys. Soc. 57 5828(in Chinese) [赵慧芳, 曹全喜, 李建涛 2008 物理学报 57 5828]
[22]	Yuan D, Luo H F, Huang D H, Wang F H 2011 Acta. Phys. Sin. 60 077101(in Chinese) [袁娣, 罗华锋, 黄多辉, 王藩侯 2011 物理学报 60 077101]

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Mn-N共掺p型ZnO的第一性原理计算

1. 兰州理工大学, 省部共建有色金属先进加工与再利用国家重点实验室, 兰州 730050;

2. 兰州理工大学理学院, 兰州 730050

基金项目:

甘肃省科技计划（批准号：1010RJZA045）资助的课题.

收稿日期: 2014-03-27

修回日期: 2014-06-05

刊出日期: 2014-10-05

摘要: 基于密度泛函理论的第一性原理平面波超软赝势法对ZnO（Mn，N）体系的晶格结构、形成能、态密度以及电荷密度进行了计算和理论研究. 研究结果表明，Mn和N共掺杂ZnO体系具有更低的杂质形成能和更高的化学稳定性，更加适合p型掺杂. Mn和N以1：2的比例掺杂时，体系的形成能降低，体系更稳定；同时，体系中形成双受主能级缺陷，使得杂质固溶度增大，体系中载流子数增多，p型化特征更明显. 此外，研究发现相比于N单掺杂ZnO体系，Mn和N原子共掺杂ZnO体系有更多的杂质态密度穿越费米能级，在导带与价带之间形成更宽的受主N 2p的杂质态，同时空穴有效质量变小. 与Mn-N共掺杂体系相比，Mn-2N共掺杂体系的受主杂质在费米能级附近的态密度更加弥散，非局域化特征明显. 因此，Mn-N共掺杂有望成为p型掺杂的更有效的手段.

关键词:

First-prinicples study of Mn-N co-doped p-type ZnO

1.
State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou University of Technology, Lanzhou 730050, China;

2.
School of Sciences, Lanzhou University of Technology, Lanzhou 730050, China

Fund Project:

Project supported by the Natural Science Foundation of Gansu Province, China (Grant No. 1010RJZA045).

Received Date: 27 March 2014

Accepted Date: 05 June 2014

Published Online: 05 October 2014

Abstract: Based on first-principles plane-wave ultrasoft pseudopotential density functional theory method,the lattice structure, formation energy, density of states and charge density of the ZnO:(Mn,N) system are calculated and studied theoretically. Results show that Mn and N co-doped ZnO system is more suitable for doping into a p-type system, for it has a lower impurity formation energy and higher chemical stability; Mn and N in a proportion of 1:2 doping system can effectively reduce the formation energy of the system and so it is more stable; when the system forms a double acceptor level defects, the p-type characteristic of the system is more obvious, for the solubility of impurities and the number of carriers in the system are increased. In addition, it is found that more impurities can go through the Fermi level density of states in the Mn-N co-doped system, while the 2p state density of N is widened and effective mass of holes is smaller and more delocalized.Moreover,compared with the Mn-N-doped system, the density of states of Mn-2N co-doped system is more dispersed near the Fermi level, and the non-localized characteristics are distinctive, thus it is expected to be a more effective means of p-type doping.

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