Prospect of Hexagonal CsMg(I_(1-x)Br_(x))_(3) Alloys for Deep-Ultraviolet Light Emission  

作　　者：Siyuan Xu Zheng Liu Xun Xu Su-Huai Wei Yuzheng Guo Xie Zhang 徐思源;刘政;徐勋;魏苏淮;郭宇铮;张燮(School of Electrical Engineering and Automation,Wuhan University,Wuhan 430072,China;Beijing Computational Science Research Center,Beijing 100193,China;School of Materials Science and Engineering,Northwestern Polytechnical University,Xi’an 710072,China)

机构地区：[1]School of Electrical Engineering and Automation,Wuhan University,Wuhan 430072,China [2]Beijing Computational Science Research Center,Beijing 100193,China [3]School of Materials Science and Engineering,Northwestern Polytechnical University,Xi’an 710072,China

出　　处：《Chinese Physics Letters》2024年第9期52-56,共5页中国物理快报（英文版）

基　　金：supported by the National Natural Science Foundation of China(Grant Nos.52172136,12088101,11991060,and U2230402)。

摘　　要：Materials for deep-ultraviolet(DUV)light emission are extremely rare,significantly limiting the development of efficient DUV light-emitting diodes.Here we report CsMg(I_(1−x)Br_(x))_(3) alloys as potential DUV light emitters.Based on rigorous first-principles hybrid functional calculations,we find that CsMgI_(3) has an indirect bandgap,while CsMgBr_(3) has a direct bandgap.Further,we employ a band unfolding technique for alloy supercell calculations to investigate the critical Br concentration in CsMg(I_(1−x)Br_(x))_(3) associated with the crossover from an indirect to a direct bandgap,which is found to be∼0.36.Thus,CsMg(I_(1−x)Br_(x))_(3) alloys with 0.366≤6≤1 cover a wide range of direct bandgap(4.38–5.37 eV;284–231 nm),falling well into the DUV regime.Our study will guide the development of efficient DUV light emitters.

关 键 词：ALLOYS alloy Deep 

分 类 号：TN23[电子电信—物理电子学] TG139[一般工业技术—材料科学与工程]