Search

Article

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

First-principles study of Li-N acceptor pair codoped p-type ZnO

Yuan Di Huang Duo-Hui Luo Hua-Feng Wang Fan-Hou

Citation:

First-principles study of Li-N acceptor pair codoped p-type ZnO

Yuan Di, Huang Duo-Hui, Luo Hua-Feng, Wang Fan-Hou
PDF
Get Citation

(PLEASE TRANSLATE TO ENGLISH

BY GOOGLE TRANSLATE IF NEEDED.)

  • 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.
    [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 物理学报 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物理学报 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物理学报 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物理学报 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]

  • [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 物理学报 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物理学报 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物理学报 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物理学报 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]

  • [1] Huang Bing-Quan, Zhou Tie-Ge, Wu Dao-Xiong, Zhang Zhao-Fu, Li Bai-Kui. Properties of vacancies and N-doping in monolayer g-ZnO: First-principles calculation and molecular orbital theory analysis. Acta Physica Sinica, 2019, 68(24): 246301. doi: 10.7498/aps.68.20191258
    [2] Zhang Li-Li,  Xia Tong,  Liu Gui-An,  Lei Bo-Cheng,  Zhao Xu-Cai,  Wang Shao-Xia,  Huang Yi-Neng. Electronic and optical properties of n-pr co-doped anatase TiO2 from first-principles. Acta Physica Sinica, 2019, 68(1): 017401. doi: 10.7498/aps.68.20181531
    [3] Xu Jia-Nan, Chen Huan-Ming, Pan Feng-Chun, Lin Xue-Ling, Ma Zhi, Chen Zhi-Peng. Electronic structures and ferroelectric properties of Ba-doped ZnO. Acta Physica Sinica, 2018, 67(10): 107701. doi: 10.7498/aps.67.20172263
    [4] Wu Jing-Jing, Tang Xin, Long Fei, Tang Bi-Yu. Effect of ZnO twin grain boundary on p-type conductivity of VZn-NO-H complex:a GGA+U study. Acta Physica Sinica, 2017, 66(13): 137101. doi: 10.7498/aps.66.137101
    [5] Hou Qing-Yu, Li Yong, Zhao Chun-Wang. First-principles study of Al-doped and vacancy on the magnetism of ZnO. Acta Physica Sinica, 2017, 66(6): 067202. doi: 10.7498/aps.66.067202
    [6] He Jing-Fang, Zheng Shu-Kai, Zhou Peng-Li, Shi Ru-Qian, Yan Xiao-Bing. First-principles calculations on the electronic and optical properties of ZnO codoped with Cu-Co. Acta Physica Sinica, 2014, 63(4): 046301. doi: 10.7498/aps.63.046301
    [7] Hou Qing-Yu, Dong Hong-Ying, Ying Chun, Ma Wen. First-principles study on the effect of high Mn doped on the band gap and absorption spectrum of ZnO. Acta Physica Sinica, 2013, 62(3): 037101. doi: 10.7498/aps.62.037101
    [8] Liu Wei-Jie, Sun Zheng-Hao, Huang Yu-Xin, Leng Jing, Cui Hai-Ning. Electronic structures and optical properties of rare earth element (Yb) with different valences doped in ZnO. Acta Physica Sinica, 2013, 62(12): 127101. doi: 10.7498/aps.62.127101
    [9] Li Hong-Lin, Zhang Zhong, Lü Ying-Bo, Huang Jin-Zhao, Zhang Ying, Liu Ru-Xi. First principles study on the electronic and optical properties of ZnO doped with rare earth. Acta Physica Sinica, 2013, 62(4): 047101. doi: 10.7498/aps.62.047101
    [10] Hou Qing-Yu, Dong Hong-Ying, Ying Chun, Ma Wen. First-principles study on the effects of high Al doped on the band gap and absorption spectrum of ZnO. Acta Physica Sinica, 2012, 61(16): 167102. doi: 10.7498/aps.61.167102
    [11] Yao Guang-Rui, Fan Guang-Han, Zheng Shu-Wen, Ma Jia-Hong, Chen Jun, Zhang Yong, Li Shu-Ti, Su Shi-Chen, Zhang Tao. First-principles study of p-type ZnO by Te-N codoping. Acta Physica Sinica, 2012, 61(17): 176105. doi: 10.7498/aps.61.176105
    [12] Qi Ning, Wang Yuan-Wei, Wang Dong, Wang Dan-Dan, Chen Zhi-Quan. Positron annihilation study of the microstructure of Co doped ZnO nanocrystals. Acta Physica Sinica, 2011, 60(10): 107805. doi: 10.7498/aps.60.107805
    [13] Zhang Fu-Chun, Zhang Wei-Hu, Dong Jun-Tang, Zhang Zhi-Yong. Electronic structure and magnetism of Cr-doped ZnO nanowires. Acta Physica Sinica, 2011, 60(12): 127503. doi: 10.7498/aps.60.127503
    [14] Yuan Di, Luo Hua-Feng, Huang Duo-Hui, Wang Fan-Hou. First-principles study of Zn,O codoped p-type AlN. Acta Physica Sinica, 2011, 60(7): 077101. doi: 10.7498/aps.60.077101
    [15] Guan Li, Li Qiang, Zhao Qing-Xun, Guo Jian-Xin, Zhou Yang, Jin Li-Tao, Geng Bo, Liu Bao-Ting. First-principles study of the optical properties of ZnO doped with Al, Ni. Acta Physica Sinica, 2009, 58(8): 5624-5631. doi: 10.7498/aps.58.5624
    [16] Yang Yin-Tang, Wu Jun, Cai Yu-Rong, Ding Rui-Xue, Song Jiu-Xu, Shi Li-Chun. First principles investigation on conductivity mechanism of p-type K:ZnO. Acta Physica Sinica, 2008, 57(11): 7151-7156. doi: 10.7498/aps.57.7151
    [17] Duan Man-Yi, Xu Ming, Zhou Hai-Ping, Chen Qing-Yun, Hu Zhi-Gang, Dong Cheng-Jun. Electronic structure and optical properties of ZnO doped with carbon. Acta Physica Sinica, 2008, 57(10): 6520-6525. doi: 10.7498/aps.57.6520
    [18] Zhao Hui-Fang, Cao Quan-Xi, Li Jian-Tao. First-principle study of N,Ga codoped p-type ZnO. Acta Physica Sinica, 2008, 57(9): 5828-5832. doi: 10.7498/aps.57.5828
    [19] Bi Yan-Jun, Guo Zhi-You, Sun Hui-Qing, Lin Zhu, Dong Yu-Cheng. The electronic structure and optical properties of Co and Mn codoped ZnO from first-principle study. Acta Physica Sinica, 2008, 57(12): 7800-7805. doi: 10.7498/aps.57.7800
    [20] Duan Man-Yi, Xu Ming, Zhou Hai-Ping, Shen Yi-Bin, Chen Qing-Yun, Ding Ying-Chun, Zhu Wen-Jun. First-principles study on the electronic structure and optical properties of ZnO doped with transition metal and N. Acta Physica Sinica, 2007, 56(9): 5359-5365. doi: 10.7498/aps.56.5359
Metrics
  • Abstract views:  7956
  • PDF Downloads:  1166
  • Cited By: 0
Publishing process
  • Received Date:  12 December 2009
  • Accepted Date:  23 January 2010
  • Published Online:  15 September 2010

/

返回文章
返回