Molecular orbital calculation for N-doped ZnO

被引：4
|
作者：
Matsushima, S [1 ]
Kobayashi, K
机构：
[1] Kitakyushu Natl Coll Technol, Dept Chem Engn, Kokuraminami Ku, Kitakyushu, Fukuoka 8020985, Japan
[2] Shizuoka Univ, Fac Engn, Dept Mat Sci, Hamamatsu, Shizuoka 4328011, Japan
来源：
ELECTROCHEMISTRY | 2000年 / 68卷 / 06期
关键词：
molecular orbital calculation; electronic structure; N-doped ZnO;
D O I：
10.5796/electrochemistry.68.537
中图分类号：
O646 [电化学、电解、磁化学];
学科分类号：
081704 ;
摘要：
The electronic structures of ZnO, Li-doped ZnO and N-doped ZnO are calculated using the discrete variational Xa: method on model clusters. For ZnO, it is found that the Zn-O bonding is not perfectly ionic but partially covalent because of the hybridization between Zn 3d and O 2p orbitals in the valence band. When a Zn atom of the cluster is replaced with a Li atom, the width of the valence band is expanded than that of the ZnO cluster, and at the same time the energy gap between HOMO and LUMO decreases. On the other hand, the new energy states originating from N 2p orbitals in the energy gap are formed for N-doped ZnO.
引用
收藏
页码：537 / 539
页数：3
相关论文
共 50 条
  • [1] The quantum confined Stark effect in N-doped ZnO/ZnO/N-doped ZnO nanostructures for infrared and terahertz applications
    Sikam, Pornsawan
    Thirayatorn, Roohan
    Moontragoon, Pairot
    Kaewmaraya, Thanayut
    Amornkitbamrung, Vittaya
    Ikonic, Zoran
    NANOTECHNOLOGY, 2020, 31 (44)
  • [2] Electronic structure of group III elements doped into ZnO by using molecular orbital calculation
    Nonaka, M
    Matsushima, S
    Mizuno, M
    Kobayashi, K
    CHEMISTRY LETTERS, 2002, (06) : 580 - 581
  • [3] First-principle calculation of electronic structure and stability in N-doped ZnO nanowires
    Fu, Yanhua
    Li, Yuanjie
    Kuei Suan Jen Hsueh Pao/Journal of the Chinese Ceramic Society, 2013, 41 (12): : 1697 - 1703
  • [4] Photocatalytic Activity of Heterostructures Based on ZnO and N-Doped ZnO
    Qin, Hongchun
    Li, Weiying
    Xia, Yujing
    He, Tao
    ACS APPLIED MATERIALS & INTERFACES, 2011, 3 (08) : 3152 - 3156
  • [5] Compensation mechanism in N-doped ZnO nanowires
    Gao, Jingyun
    Zhang, Xinzheng
    Sun, Yanghui
    Zhao, Qing
    Yu, Dapeng
    NANOTECHNOLOGY, 2010, 21 (24)
  • [6] Preparation of N-doped ZnO Films by MOCVD
    Kobayashi, Kenkichiro
    Kobayashi, Hiroki
    Tomita, Yasumasa
    Maeda, Yasuhisa
    Khono, Yosiumi
    ASIAN CERAMIC SCIENCE FOR ELECTRONICS III AND ELECTROCERAMICS IN JAPAN XII, 2010, 421-422 : 123 - 126
  • [7] Solvothermal synthesis of nanorods of ZnO, N-doped ZnO and CdO
    Varghese, Neenu
    Panchakarla, L. S.
    Hanapi, M.
    Govindaraj, A.
    Rao, C. N. R.
    MATERIALS RESEARCH BULLETIN, 2007, 42 (12) : 2117 - 2124
  • [8] Synthesis and photocatalytic activity of N-doped ZnO
    Wang, Xuejing
    Zhu, Fangkun
    Hu, Linfeng
    Kuei Suan Jen Hsueh Pao/Journal of the Chinese Ceramic Society, 2012, 40 (09): : 1300 - 1304
  • [9] Multiphonon resonant Raman scattering in N-doped ZnO
    Zhu, Xiaming
    Wu, Huizhen
    Yuan, Zijian
    Kong, Jinfang
    Shen, Wenzhong
    JOURNAL OF RAMAN SPECTROSCOPY, 2009, 40 (12) : 2155 - 2161
  • [10] ELECTRONIC STRUCTURE AND OPTICAL ABSORPTION OF N-DOPED ZnO
    Guo, Meili
    Zhang, X. D.
    MODERN PHYSICS LETTERS B, 2009, 23 (27): : 3243 - 3251
12345