Effects of Oxygen Vacancy on Optical and Electrical Properties of ZnO Bulks and Nanowires

Based on the generalized gradient approximation （GGA） in density functional theory （DFT） and using the firstprinciple plane wave ultrasoft pseudopotential method, we construct and optimize the structures of intrinsic and oxygen vacancy （Vo） ZnO bulks and nanowires （NWs） in the Castep module. Moreove...

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Bibliographic Details
Published inChinese physics letters Vol. 31; no. 11; pp. 136 - 139
Main Author 于晓霞 郑红梅 房晓勇 金海波 曹茂盛
Format Journal Article
LanguageEnglish
Published 01.11.2014
Subjects
Anisotropy
Mathematical analysis
Nanowires
Optical properties
Oxygen
Plane waves
Vacancies
Zinc oxide
ZnO
光学性质
块材
密度泛函理论
广义梯度近似
氧空位
电学性能
纳米线
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ISSN0256-307X
1741-3540
DOI10.1088/0256-307X/31/11/117301

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Summary:Based on the generalized gradient approximation （GGA） in density functional theory （DFT） and using the firstprinciple plane wave ultrasoft pseudopotential method, we construct and optimize the structures of intrinsic and oxygen vacancy （Vo） ZnO bulks and nanowires （NWs） in the Castep module. Moreover, the calculation of band structures and the optical properties are carried out. The cMculated results exhibit that the oxygen vacancy exerts a more significant influence on the electronic structures of the ZnO bulks instead of the NWs. What is more, the influences of the Vo on the optical properties are mainly embodied in the ultraviolet region, and the main optical parameters of ZnO bulks and NWs with Vo are anisotropic.
Bibliography:11-1959/O4
YU Xiao-Xia, ZHENG Hong-Mei, FANG Xiao-Yong, JIN Sai-Bo, CAO Mao-Sheng（ 1School of Science, Yanshan University, Qinhuangdao 066004 ;2.School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081）
Based on the generalized gradient approximation （GGA） in density functional theory （DFT） and using the firstprinciple plane wave ultrasoft pseudopotential method, we construct and optimize the structures of intrinsic and oxygen vacancy （Vo） ZnO bulks and nanowires （NWs） in the Castep module. Moreover, the calculation of band structures and the optical properties are carried out. The cMculated results exhibit that the oxygen vacancy exerts a more significant influence on the electronic structures of the ZnO bulks instead of the NWs. What is more, the influences of the Vo on the optical properties are mainly embodied in the ultraviolet region, and the main optical parameters of ZnO bulks and NWs with Vo are anisotropic.
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ISSN:0256-307X
1741-3540
DOI:10.1088/0256-307X/31/11/117301