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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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Keywords:
- first-principles /
- ZnO /
- p-type doping /
- density of states
[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 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 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 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 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 60 077101]
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[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 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 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 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 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 60 077101]
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