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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.
[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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[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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