A DFT plus U Study On The Structural And Electronic Properties Of BeZnO alloys

被引：0
|
作者：
Xiong, Deping [1 ]
He, Miao [1 ]
Wang, Qu [1 ]
Feng, Zuyong [1 ]
机构：
[1] Guangdong Univ Technol, Sch Phys & Optoelect Engn, Guangzhou 510006, Guangdong, Peoples R China
来源：
PROCEEDINGS OF THE 2ND INTERNATIONAL FORUM ON MANAGEMENT, EDUCATION AND INFORMATION TECHNOLOGY APPLICATION (IFMEITA 2017) | 2017年 / 130卷
关键词：
BeZnO; DFT plus U; bowing parameter; ELECTRICAL-PROPERTIES; THIN-FILMS; ZNO; DEPOSITION;
D O I：
暂无
中图分类号：
G40 [教育学];
学科分类号：
040101 ; 120403 ;
摘要：
The structural and electronic properties of BeZnO alloys were investigated by DFT+U method, the U-o,U-p = 10.2eV for O 2p and U-Zn,U-d = 1.4eV for Zn 3d were obtained as the Hubbard U values, using this U values the calculated band-gaps of ZnO and BeO are well consistent with the experimental values. The lattice constant a and c, total energies, band-gaps as well as formation enthalpies were calculated for BexZn1-xO alloys with Be concentration varying from 0 to 0.375. The calculated lattice constants comply with the Vegard's law well, and the band-gap bowing parameter is about 5.2eV, the formation enthalpies exhibit a net increase with Be concentration increasing, higher formation enthalpies imply it is more difficult for higher Be doping level.
引用
收藏
页码：585 / 590
页数：6
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