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Based on the density functional theory,the structure of pure ZnO and N, Li, and Li-N codoped wurtzite ZnO has been investigated by using first-principle plane wave ultrasoft pseudopotential method. The band structure, total density of states, partial density of states, and the number of charge population of pure ZnO and N, Li, Li-N codoped wurtzite ZnO were studied. The calculated results show that Li-N codoped wurtzite ZnO is more in favor of the formation of p-type ZnO.
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Keywords:
- ZnO /
- electronic structure /
- first-principles /
- p-type codoping
[1] 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 ]
[2] Hou Y Q, Zhao C W, Jin Y J 2009 Acta Phys. Sin. 58 7136 (in Chinese) [侯清玉、 赵春旺、 金永军 2009 58 7136]
[3] Technology 14 6(in Chinese)[盛苏、方国家、袁龙炎 2006 材料科学与工艺 14 6]
[4] Chen K, Fan G H, Zhang Y, Ding S F 2008 Acta Phys. -Chim. Sin. 24 61(in Chinese) [陈 琨、范广涵、章 勇、丁少锋 2008 物理化学学报 24 61]
[5] Chen K, Fan G H, Zhang Y, Ding S F 2008 Acta Phys. Sin. 57 3138 (in Chinese)[陈 琨、范广涵、章 勇、丁少锋 2008 57 3138]
[6] Bar M, Reichardt J, Grimm A 2005 J. Appl. Phys. 98 5370221
[7] Wang X S, Yang T P, Liu W F, Xu Y B, Liang H W, Chang Y C, Du G T 2006 Materials Review. 20 104(in Chinese) [王新胜、杨天鹏、刘维峰、徐艺滨、梁红伟、常玉春、杜国同2006材料导报 20 104]
[8] Hyun J K, Ho N L, Jae C P 2002 J. Curr. Appl. Phys . 2 451
[9] Huo H B, Fan Z G 1998 J. Acta Optica Sinica. 18 1676 (in Chinese) [贺洪波、范正修1998 光学学报 18 1676]
[10] Ye Z Z, Lü J G, Zhan Y Z, He H P 2009 ZnO:Doping and Application (Hangzhou: Zhengjiang University Press) p3(in Chinese)[叶志镇、吕建国、张银珠、何海平2009氧化锌半导体材料掺杂技术与应用(杭州:浙江大学出版社)第3页]
[11] Wang L, Kong C Y, Zhu R J, Qin G P, Dai T L, Nan M, Ruan H B 2007 Acta Phys. Sin. 56 5974 (in Chinese)[王 楠、 孔春阳、 朱仁江、 秦国平、 戴特力、 南 貌、阮海波 2007 56 5974]
[12] Yamamoto T, Yoshida H K 1999 Jpn. J. Appl. Phys. Part 2 38 L166
[13] Sheng S, Fang G J, Yuan L Y 2006 Materials Science &
[14] He Y N, Zhu C C, Hou X 2008 Journal of Functional Materials and Devices. 1 4 566(in Chinese)[贺永宁、朱长纯、侯 洵 2008 功能材料与器件学报 14 566 ]
[15] Zhang F C, Zhang Z Y, Yan J F, Zhang W H 2006 Electronic Components & Materials 25 5(in Chinese) [张富春、张志勇、阎军锋、张威虎 2006 电子元件与材料 25 5]
[16] Li S Y, Li Y Y 2008 Electrical Materials. 2 38(in Chinese)[李书要、李瑜煜 2008 电工材料 2 38 ]
[17] Krtschil A, Dadgar A, Oleynik N, Blasing J, Diez A, Krost A 2005 Appl. Phys. Lett. 87 262105
[18] Vlasenflin T H, Tanaka M 2007 Solid State Commun. 142 292
[19] Lu J G, Zhang Y Z, Ye Z Z, Zhu L. P, Wang L, Zhao B H, Liang Q L2006 Appl. Phys. Lett. 88 222114
[20] Zhang Y Z, Lu J G, Ye Z Z, He H P, Zhu L P, Zhao B H, Wang L 2008 Appl. Surf. Sci. 254 1993
[21] Lv J G, Ye Z Z, Zhang Y Z, Zeng J, Zhu L P, Zhao G H 2005 China Patent ZL200510061273.8
[22] Wang X H, Yao B, Wei Z P, Shen D Z, Zhang Z Z, Li B H, Lu Y M, Zhao D X, Zhang J Y, Fan X W, Guan L X, Cong C X 2006 J. Phys. D:Appl. Phys. 39 4568
[23] Segall M D, Lindan P J D, Probert M J 2002 J. Phys. Cond. Matt. 14 2717
[24] Keiji W, Masatoshi S, Hideaki T 2001 Electrochemistry 69 407
[25] Vanderbilt D 1990 Phys. Rev. 41 7892.
[26] Harish K Y, Sreenivas K, Vinay G 2006 J. Appl. Phys. 99 83507
[27] Xu Q H, Kang J Y 2006 Chinese Journal of Lum Inescence. 27 509(in Chinese)[徐群和、康俊永 2006 发光学报 27 509]
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[1] 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 ]
[2] Hou Y Q, Zhao C W, Jin Y J 2009 Acta Phys. Sin. 58 7136 (in Chinese) [侯清玉、 赵春旺、 金永军 2009 58 7136]
[3] Technology 14 6(in Chinese)[盛苏、方国家、袁龙炎 2006 材料科学与工艺 14 6]
[4] Chen K, Fan G H, Zhang Y, Ding S F 2008 Acta Phys. -Chim. Sin. 24 61(in Chinese) [陈 琨、范广涵、章 勇、丁少锋 2008 物理化学学报 24 61]
[5] Chen K, Fan G H, Zhang Y, Ding S F 2008 Acta Phys. Sin. 57 3138 (in Chinese)[陈 琨、范广涵、章 勇、丁少锋 2008 57 3138]
[6] Bar M, Reichardt J, Grimm A 2005 J. Appl. Phys. 98 5370221
[7] Wang X S, Yang T P, Liu W F, Xu Y B, Liang H W, Chang Y C, Du G T 2006 Materials Review. 20 104(in Chinese) [王新胜、杨天鹏、刘维峰、徐艺滨、梁红伟、常玉春、杜国同2006材料导报 20 104]
[8] Hyun J K, Ho N L, Jae C P 2002 J. Curr. Appl. Phys . 2 451
[9] Huo H B, Fan Z G 1998 J. Acta Optica Sinica. 18 1676 (in Chinese) [贺洪波、范正修1998 光学学报 18 1676]
[10] Ye Z Z, Lü J G, Zhan Y Z, He H P 2009 ZnO:Doping and Application (Hangzhou: Zhengjiang University Press) p3(in Chinese)[叶志镇、吕建国、张银珠、何海平2009氧化锌半导体材料掺杂技术与应用(杭州:浙江大学出版社)第3页]
[11] Wang L, Kong C Y, Zhu R J, Qin G P, Dai T L, Nan M, Ruan H B 2007 Acta Phys. Sin. 56 5974 (in Chinese)[王 楠、 孔春阳、 朱仁江、 秦国平、 戴特力、 南 貌、阮海波 2007 56 5974]
[12] Yamamoto T, Yoshida H K 1999 Jpn. J. Appl. Phys. Part 2 38 L166
[13] Sheng S, Fang G J, Yuan L Y 2006 Materials Science &
[14] He Y N, Zhu C C, Hou X 2008 Journal of Functional Materials and Devices. 1 4 566(in Chinese)[贺永宁、朱长纯、侯 洵 2008 功能材料与器件学报 14 566 ]
[15] Zhang F C, Zhang Z Y, Yan J F, Zhang W H 2006 Electronic Components & Materials 25 5(in Chinese) [张富春、张志勇、阎军锋、张威虎 2006 电子元件与材料 25 5]
[16] Li S Y, Li Y Y 2008 Electrical Materials. 2 38(in Chinese)[李书要、李瑜煜 2008 电工材料 2 38 ]
[17] Krtschil A, Dadgar A, Oleynik N, Blasing J, Diez A, Krost A 2005 Appl. Phys. Lett. 87 262105
[18] Vlasenflin T H, Tanaka M 2007 Solid State Commun. 142 292
[19] Lu J G, Zhang Y Z, Ye Z Z, Zhu L. P, Wang L, Zhao B H, Liang Q L2006 Appl. Phys. Lett. 88 222114
[20] Zhang Y Z, Lu J G, Ye Z Z, He H P, Zhu L P, Zhao B H, Wang L 2008 Appl. Surf. Sci. 254 1993
[21] Lv J G, Ye Z Z, Zhang Y Z, Zeng J, Zhu L P, Zhao G H 2005 China Patent ZL200510061273.8
[22] Wang X H, Yao B, Wei Z P, Shen D Z, Zhang Z Z, Li B H, Lu Y M, Zhao D X, Zhang J Y, Fan X W, Guan L X, Cong C X 2006 J. Phys. D:Appl. Phys. 39 4568
[23] Segall M D, Lindan P J D, Probert M J 2002 J. Phys. Cond. Matt. 14 2717
[24] Keiji W, Masatoshi S, Hideaki T 2001 Electrochemistry 69 407
[25] Vanderbilt D 1990 Phys. Rev. 41 7892.
[26] Harish K Y, Sreenivas K, Vinay G 2006 J. Appl. Phys. 99 83507
[27] Xu Q H, Kang J Y 2006 Chinese Journal of Lum Inescence. 27 509(in Chinese)[徐群和、康俊永 2006 发光学报 27 509]
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