Tunable electronic properties and optical properties of novel stanene/ZnO heterostructure: First-principles calculation

被引：47
作者：
Cao, Hanxing [1 ,2 ,3 ]
Zhou, Zhaobo [1 ,2 ,3 ]
Zhou, Xiaolong [1 ,2 ,3 ]
Cao, Jianchun [3 ]
机构：
[1] Kunming Univ Sci & Technol, Minist Educ, Key Lab Adv Mat Yunnan Prov, Kunming 650093, Yunnan, Peoples R China
[2] Kunming Univ Sci & Technol, Minist Educ, Key Lab Adv Mat Nonferrous & Precious Rare Met, Kunming 650093, Yunnan, Peoples R China
[3] Kunming Univ Sci & Technol, Dept Mat Sci & Engn, Kunming 650093, Yunnan, Peoples R China
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2017年 / 139卷
关键词：
Stanene/ZnO heterostructure; First-principle; Tunable electronic properties; Optical properties; MAGNETIC-PROPERTIES; GERMANENE; SILICENE; NITRIDE; TEMPERATURE; MONOLAYER; GRAPHENE;
D O I：
10.1016/j.commatsci.2017.08.001
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
In this work, the structural stability, electronic and optical properties of novel stanene/ZnO heterostructure were investigated by using first-principles calculation. The results show that the lattice constants of Sn/ZnO heterostructure are in good agreement with the previous studies, and the stability of Sn/ZnO with interlayer distance of 3.0 angstrom (h3.0-Sn/ZnO) is better than that of other constructed Sn/ZnO. The band gap of Sn/ZnO can be effectively tuned by interlayer distances, external electric field and strain. Notably, h3.2Sn/ZnO HTS occurs an indirect-to-direct band gap transition after -1% strain. The absorption coefficient of Sn/ZnO HTS exhibit strongest peak in ultraviolet zone, illustrating that they possess an excellent absorption capability. In general, the calculated results provides a new perspective for the potential application of novel Sn/ZnO in further nanoelectronics.(C) 2017 Elsevier B.V. All rights reserved.
引用
收藏
页码：179 / 184
页数：6
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