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

The calculated band gaps of Sn/ZnO HTS as a function of E-field and strain under different interlayer distances. [Display omitted] In this work, the structural stability, electronic and optical properties of novel stanene/ZnO heterostructure were investigated by using first-principles calculation. T...

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Bibliographic Details
Published in:Computational materials science 2017-11, Vol.139, p.179-184
Main Authors: Cao, Hanxing, Zhou, Zhaobo, Zhou, Xiaolong, Cao, Jianchun
Format: Article
Language:English
Subjects:
First-principle
Optical properties
Stanene/ZnO heterostructure
Tunable electronic properties
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Summary:The calculated band gaps of Sn/ZnO HTS as a function of E-field and strain under different interlayer distances. [Display omitted] 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 3.0Å (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, h3.2-Sn/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.
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2017.08.001