Abstract
Materials for deep-ultraviolet(DUV)light emission are extremely rare,significantly limiting the development of efficient DUV light-emitting diodes.Here we report CsMg(I1-xBrx)3 alloys as potential DUV light emitters.Based on rigorous first-principles hybrid functional calculations,we find that CsMgI3 has an indirect bandgap,while CsMgBr3 has a direct bandgap.Further,we employ a band unfolding technique for alloy supercell cal-culations to investigate the critical Br concentration in CsMg(I1-xBrx)3 associated with the crossover from an indirect to a direct bandgap,which is found to be～0.36.Thus,CsMg(I1-xBrx)3 alloys with 0.36 ≤ x ≤ 1 cover a wide range of direct bandgap(4.38-5.37eV;284-231 nm),falling well into the DUV regime.Our study will guide the development of efficient DUV light emitters.
基金项目
National Natural Science Foundation of China(52172136)
National Natural Science Foundation of China(12088101)
National Natural Science Foundation of China(11991060)
National Natural Science Foundation of China(U2230402)
维普
万方数据