First principle studies of ZnO1-xSx alloys under high pressure

Wang, Youchun; Tian, Fubo; Li, Da; Duan, Defang; Xie, Hailiang; Liu, Bingbing; Zhou, Qiang; Cui, Tian

doi:10.1016/j.jallcom.2019.02.120

Cited by 6 publications

(1 citation statement)

References 49 publications

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“…Our previous studies on ZnOS alloys have shown that these materials can be synthesized into stable ZnOS alloy under pressure. However, in our study of ZnOTe, no stable ZnOTe alloy is predicted.…”

Section: Lattice Parameters and Atomic Positions Of Several Metastablsupporting

confidence: 80%

Structural, Electronic, and Optical Properties of ZnO_1 – xTe_x Alloys

Wang

Tian

et al. 2019

Physica Rapid Research Ltrs

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Based on the ab initio evolutionary algorithm, the Universal Structure Predictor: Evolutionary Xtallography (USPEX) code is used to search for the candidate structures of ZnOTe alloys below 20 GPa. Herein, several metastable structures of ZnO1 – xTex alloys are proposed, namely, Zn4O3Te, Zn2OTe, and Zn5O2Te3 with space groups I‐42m, I‐42d, and C2/m structure, to be stable at 0–10, 0–18, and 0–4 GPa, respectively. From the electronic band structures, it is found that the C2/m Zn5O2Te3 is a metal phase, and the other two structures are semiconductors. Further results show that the bandgap of ZnO1 − xTex first decreases and then increases at an ambient condition with the increase in the Te content, which is in agreement with previous theoretical results, and this trend is also confirmed by the imaginary part of the dielectric function. In addition, the calculated dielectric function results show that the polarization capability of the material is enhanced with the increase in the Te content.

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Section: Lattice Parameters and Atomic Positions Of Several Metastablsupporting

confidence: 80%