Structural and electronic properties of hexagonal ZnO: A hybrid functional study

被引：9
作者：
Wang, Vei [1 ]
Ma, Deming [1 ]
Jia, Wanli [1 ]
Ji, Weili [1 ]
机构：
[1] Xian Univ Technol, Dept Appl Phys, Xian 710054, Peoples R China
来源：
SOLID STATE COMMUNICATIONS | 2012年 / 152卷 / 22期
关键词：
Hexagonal ZnO; Hybrid density functional; First-principles calculation; Electronic structure; ULTRASOFT PSEUDOPOTENTIALS;
D O I：
10.1016/j.ssc.2012.08.024
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The role of stacked behavior in the structural and electronic properties of hexagonal ZnO (h-ZnO) has been studied by first-principles calculations based on Heyd-Scuseria-Ernzerhof (HSE) hybrid functional theory. Our calculated results show that the formation energies of four metastable stacked structures are at least higher by 0.8 eV/unit-cell than that of the most stable one. This can be explained by the typical ionic bonding between Zn and O atoms in h-ZnO. Furthermore, the band gaps of the different stacked structures are predicted to vary from 1.38 eV to 3.42 eV. (C) 2012 Elsevier Ltd. All rights reserved,
引用
收藏
页码：2045 / 2048
页数：4
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