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 BeZnO 2 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.

中文翻译：

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BeZnO 2合金从有序到无序的结构转变

利用基于团簇扩展，特殊准随机结构和第一性原理计算的蒙特卡罗模拟，我们系统地研究了BeZnO 2合金在合成温度升高的驱动下从有序相向无序相转变为无序相的过程，以及固体。状态相图。发现通过控制混合亚晶格上的有序参数，能带结构可以连续变化，从对于完全有序结构为4.61 eV的宽直接带隙到对于完全无序结构为3.60 eV的相对窄的直接带隙。因此，只需控制合成温度即可确定更好的光学性能，合成温度决定了有序参数，进而决定了带隙。