Structural Transition from Ordered to Disordered of BeZnO2 Alloy

Employing Monte Carlo simulations based on the cluster expansion,the special quasi-random structures and first-principles calculations,we systematically investigate the structure transition of BeZnO2 alloys from the ordered to the disordered phase driven by the increased synthesis temperature,together with the solid-state phase diagram.It is found that by controlling the ordering parameter at the mixed sublattice,the band structure can vary continuously from a wide direct band gap of 4.61 eV for the fully ordered structure to a relatively narrow direct band gap of 3.60 eV for the fully disordered structure.Therefore,a better optical performance could be achieved simply by controlling the synthesis temperature,which determines the ordering parameters and thus the band gaps.