Structural and Electrical Properties of Be_xZn_1-xO Alloys under High Pressure

We conduct extensive research into the structures of Be_xZn_1-xO 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_xZn_1-xO structures and investigate the bandgap values at varying pressures and Be content. The calculated results show that the bandgap of the Be_xZn_1-xO ternary alloys increases with an increase in Be content at the same pressure. Moreover, the bandgap of the Be_xZn_1-xO ternary alloys increases with the increasing pressure with fixed Be content. At the same Be content, the formation enthalpy of the Be_xZn_1-xO ternary alloys first decreases, then increases with the increasing pressure.