Structural and Electrical Properties of Be x Zn1–x O Alloys under High PressureSupported by the National Key Research and Development Program of China (Grant Nos. 2016YFB0201204, 2018YFA0703404, and 2017YFA0403704), the National Natural Science Foundation of China (Grant Nos. 11574109 and 91745203), and the Program for Changjiang Scholars and Innovative Research Team in Universities (Grant No. IRT_15R23).

Abstract

We conduct extensive research into the structures of Be x Zn1 – x O ternary alloys in a pressure range of 0–60 GPa, using the ab initio total energy evolutionary algorithm and total energy calculations, finding several metastable structures. Our pressure-composition phase diagram is constructed using the enthalpy results. In addition, we calculate the electronic structures of the Be x Zn1 – x O structures and investigate the bandgap values at varying pressures and Be content. The calculated results show that the bandgap of the Be x Zn1 – x O ternary alloys increases with an increase in Be content at the same pressure. Moreover, the bandgap of the Be x Zn1 – x O ternary alloys increases with the increasing pressure with fixed Be content. At the same Be content, the formation enthalpy of the Be x Zn1 – x O ternary alloys first decreases, then increases with the increasing pressure.