DFT Study of Physical Properties of Wurtzite, Zinc blende, and Rocksalt Phases of Zinc oxide using GGA and TB-mBJ Potential

被引：0
|
作者：
Khuili, Mohamed [1 ]
Fazouan, Nejma [1 ]
El Makarim, Hassna Abou [2 ]
机构：
[1] Sultan Moulay Slimane Univ, Phys Mat Lab, Beni Mellal, Morocco
[2] Univ Mohammed 5, Team Theoret Chem & Mol Modeling, Rabat, Morocco
来源：
PROCEEDINGS OF 2015 3RD IEEE INTERNATIONAL RENEWABLE AND SUSTAINABLE ENERGY CONFERENCE (IRSEC'15) | 2015年
关键词：
ZnO; PBESol; Tb-Mbj; Structural properties; electronic properties; optical properties; ZNO;
D O I：
暂无
中图分类号：
TE [石油、天然气工业]; TK [能源与动力工程];
学科分类号：
0807 ; 0820 ;
摘要：
In this study, we compare the structural properties of the three phases wurtzite (B4), zinc blende (B3), and rocksalt (1) of ZnO using the generalized gradient approximation (GGA) and the modified Becke-Johnson TB-mBJ potential to compare their electronic and optical properties. It's found that the wurtzite phase is energetically the most stable. Zinc blende and wurtzite structures show similar electronic and optical properties. These results are compared to experimental data and previous theoretical works and they were found to be in good agreement.
引用
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页码：379 / 382
页数：4
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