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

Chen Li-Jing Li Wei-Xue Dai Jian-Feng Wang Qing

Citation:

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

Chen Li-Jing, Li Wei-Xue, Dai Jian-Feng, Wang Qing
PDF
Get Citation

(PLEASE TRANSLATE TO ENGLISH

BY GOOGLE TRANSLATE IF NEEDED.)

  • 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.
    • Funds: Project supported by the Natural Science Foundation of Gansu Province, China (Grant No. 1010RJZA045).
    [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]

  • [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]

  • [1] Fu Zheng-Hong, Li Ting, Shan Mei-Le, Guo Kang, Gou Guo-Qing. Effect of H on elastic properties of Mg2Si by the first principles calculation. Acta Physica Sinica, 2019, 68(17): 177102. doi: 10.7498/aps.68.20190368
    [2] Lin Qiao-Lu, Li Gong-Ping, Xu Nan-Nan, Liu Huan, Wang Cang-Long. A first-principles study on magnetic properties of the intrinsic defects in rutile TiO2. Acta Physica Sinica, 2017, 66(3): 037101. doi: 10.7498/aps.66.037101
    [3] Shi Yu, Bai Yang, Mo Li-Bin, Xiang Qing-Yun, Huang Ya-Li, Cao Jiang-Li. First-principles calculation for hydrogen-doped hematite. Acta Physica Sinica, 2015, 64(11): 116301. doi: 10.7498/aps.64.116301
    [4] Deng Sheng-Hua, Jiang Zhi-Lin. First-principles study on p-type ZnO codoped with F and Na. Acta Physica Sinica, 2014, 63(7): 077101. doi: 10.7498/aps.63.077101
    [5] Zhao Rong-Da, Zhu Jing-Chuan, Liu Yong, Lai Zhong-Hong. First-principles study of FeAl(B2) microalloyed with La, Ac, Sc and Y. Acta Physica Sinica, 2012, 61(13): 137102. doi: 10.7498/aps.61.137102
    [6] Chen Jun, Fan Guang-Han, Zhang Yun-Yan. Investigation of spectral regulation in dual- wavelength light-emitting diodes by using the selective p-doped barriers. Acta Physica Sinica, 2012, 61(8): 088502. doi: 10.7498/aps.61.088502
    [7] 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
    [8] Wu Yu-Xi, Hu Zhi-Xiang, Li Teng, Qu Li-Cheng, Gu Shu-Lin, Zhang Hao. Electronic structure and optical properties ofrare earth element (Y,La) doped in ZnO. Acta Physica Sinica, 2011, 60(1): 017101. doi: 10.7498/aps.60.017101
    [9] Yu Ben-Hai, Liu Mo-Lin, Chen Dong. First principles study of structural, electronic and elastic properties of Mg2 Si polymorphs. Acta Physica Sinica, 2011, 60(8): 087105. doi: 10.7498/aps.60.087105
    [10] Hu Yu-Ping, Ping Kai-Bin, Yan Zhi-Jie, Yang Wen, Gong Chang-Wei. First-principles calculations of structure and magnetic properties of -Fe(Si)phase precipitated in the Finemet alloy. Acta Physica Sinica, 2011, 60(10): 107504. doi: 10.7498/aps.60.107504
    [11] Li Lin-Na, Chen Xin-Liang, Wang Fei, Sun Jian, Zhang De-Kun, Geng Xin-Hua, Zhao Ying. Effects of hydrogen flux on aluminum doped zinc thin films by pulsed magnetron sputtering. Acta Physica Sinica, 2011, 60(6): 067304. doi: 10.7498/aps.60.067304
    [12] Zhang Jian-Min, Xu Ke-Wei, Shu Yu, Wang Guo-Hong. First-principles study of the multilayer relaxation of Cu stepped surfaces. Acta Physica Sinica, 2010, 59(7): 4911-4918. doi: 10.7498/aps.59.4911
    [13] Deng Bei, Sun Hui-Qing, Guo Zhi-You, Gao Xiao-Qi. Theoretical analysis on the improvement of p-type ZnO by B-N codoping. Acta Physica Sinica, 2010, 59(2): 1212-1218. doi: 10.7498/aps.59.1212
    [14] Hu Zhi-Gang, Duan Man-Yi, Xu Ming, Zhou Xun, Chen Qing-Yun, Dong Cheng-Jun, Linghu Rong-Feng. Electronic structure and optical properties of ZnO doped with Fe and Ni. Acta Physica Sinica, 2009, 58(2): 1166-1172. doi: 10.7498/aps.58.1166
    [15] 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
    [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] Shen Yi-Bin, Zhou Xun, Xu Ming, Ding Ying-Chun, Duan Man-Yi, Linghu Rong-Feng, Zhu Wen-Jun. Electronic structure and optical properties of ZnO doped with transition metals. Acta Physica Sinica, 2007, 56(6): 3440-3445. doi: 10.7498/aps.56.3440
    [18] Zhang Jin-Kui, Deng Sheng-Hua, Jin Hui, Liu Yue-Lin. First-principle study on the electronic structure and p-type conductivity of ZnO. Acta Physica Sinica, 2007, 56(9): 5371-5375. doi: 10.7498/aps.56.5371
    [19] Ding Shao-Feng, Fan Guang-Han, Li Shu-Ti, Xiao Bing. First-principles study of the p-type doped InN. Acta Physica Sinica, 2007, 56(7): 4062-4067. doi: 10.7498/aps.56.4062
    [20] Yuan Ning-Yi, Li Jin-Hua, Fan Li-Ning, Wang Xiu-Qin, Xie Jian-Sheng. Preparation and mechanism of p-type ZnO films formed by modified ion beam enhanced deposition method. Acta Physica Sinica, 2006, 55(7): 3581-3584. doi: 10.7498/aps.55.3581
Metrics
  • Abstract views:  5412
  • PDF Downloads:  642
  • Cited By: 0
Publishing process
  • Received Date:  27 March 2014
  • Accepted Date:  05 June 2014
  • Published Online:  05 October 2014

/

返回文章
返回