Structural Transition from Ordered to Disordered of BeZnO2 Alloy

作     者：Li-Xia Qin Han-Pu Liang Rong-Li Jiang 秦丽霞;梁汉普;蒋荣立

作者机构：School of Materials and PhysicsChina University of Mining and TechnologyXuzhou 221116 School of Chemical EngineeringChina University of Mining and TechnologyXuzhou 221116 

出 版 物：《Chinese Physics Letters》 (中国物理快报（英文版）)

年 卷 期：2020年第37卷第5期

页      面：81-84页

核心收录：

学科分类：0809[工学-电子科学与技术（可授工学、理学学位）] 07[理学] 070205[理学-凝聚态物理] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0702[理学-物理学] 

基　　金：Fundamental Research Funds for the Central Universities of China(Grant No.2017XKZD08) 

主　　题：structure. BeZnO ordered 

摘      要：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 *** 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 ***,a better optical performance could be achieved simply by controlling the synthesis temperature,which determines the ordering parameters and thus the band gaps.