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Structural, Electronic, and Optical Properties of ZnO 1 – x Te x Alloys
Author(s) -
Wang Youchun,
Tian Fubo,
Li Da,
Duan Defang,
Xie Hui,
Liu Bingbing,
Zhou Qiang,
Cui Tian
Publication year - 2019
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.201900155
Subject(s) - dielectric function , dielectric , materials science , band gap , metastability , semiconductor , electronic structure , ab initio , electronic band structure , condensed matter physics , analytical chemistry (journal) , optoelectronics , physics , chemistry , chromatography , quantum mechanics
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 ZnO 1 – x Te x alloys are proposed, namely, Zn 4 O 3 Te, Zn 2 OTe, and Zn 5 O 2 Te 3 with space groups I ‐42 m , I ‐42 d, and C 2/ 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 C 2/ m Zn 5 O 2 Te 3 is a metal phase, and the other two structures are semiconductors. Further results show that the bandgap of ZnO 1 − x Te x 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.