Comprehensive first-principles studies on phase stability of copper-based halide perovskite derivatives A_lCu_mX_n(A = Rb and Cs;X = Cl, Br, and I)  

作　　者：Zhongti Sun Xiwen Chen Wanjian Yin 

机构地区：[1]College of Energy,Soochow Institute for Energy and Materials InnovationS(SIEMIS),Soochow University,Suzhou 215006,China [2]Jiangsu Provincial Key Laboratory for Advanced Carbon Materials and Wearable Energy Technologies,Soochow University,Suzhou 215006,China [3]Key Lab of Advanced Optical Manufacturing Technologies of Jiangsu Province&Key Lab of Modern Optical Technologies of Education Ministry of China,Soochow University,Suzhou 215006,China

出　　处：《Journal of Semiconductors》2020年第5期60-70,共11页半导体学报（英文版）

基　　金：funding support from National Natural Science Foundation of China(grant No.11674237 and 51602211);National Key Research and Development Program of China(grant No.2016YFB0700700);Natural Science Foundation of Jiangsu Province of China(grant No.BK20160299);the Priority Academic Program Development of Jiangsu Higher Education Institutions(PAPD);China Post-doctoral Foundation(grant No.7131705619).

摘　　要：Recently,inorganic copper-based halide perovskites and their derivatives(CHPs)with chemical formulas AlCumXn(A=Rb and Cs;X=Cl,Br and I;l,m,and n are integers.),have received increasing attention in the photoluminescence field,due to their lead-free,cost-effective,earth-abundant and low electronic dimensionality.Ascribed to flexible valence charge of Cu(Cu1+and Cu2+)and complex competing phases,the crystal structures and phase stabilities of CHPs are complicated and ambiguous,which limits their experimental applications.Via comprehensive first-principles calculations,we have investigated thermodynamic stabilities of possible crystal phases for AlCumXn by considering all the possible secondary phases existing in inorganic crystal structure database(ICSD).Our results are in agreement with existing experiments and further predicted the existence of 10 stable CHPs,i.e.Rb3 Cu2 Br5,Rb3 Cu2 I5,Rb Cu2 Cl3,Rb2 Cu I3,Rb2 Cu Br4,Rb Cu Br3,Rb3 Cu2 Br7,Cs3 Cu2 Br7,Cs3 Cu2 Cl7 and Cs4 Cu5 Cl9,which have not yet been reported in experiments.This work provides a phase and compositional map that may guide experiments to synthesize more novel inorganic CHPs with diverse properties for potential functional applications.

关 键 词：FIRST-PRINCIPLES calculations COPPER-BASED HALIDE perovskite stability phase DIAGRAM 

分 类 号：TB34[一般工业技术—材料科学与工程]