Intrinsic defects and the influences on electrical transport properties in quaternary diamond-like compounds:Cd_(2)Cu_(3)In_(3)Te_(8)as an example  

作　　者：Jianxin Zhang Zhou Zhang Lili Xi Jinyang Xi Jiong Yang 

机构地区：[1]Materials Genome Institute,Shanghai University,Shanghai,200444,China [2]Zhejiang Laboratory,Hangzhou,Zhejiang,311100,China

出　　处：《Journal of Materiomics》2022年第6期1222-1229,共8页无机材料学学报（英文）

基　　金：supported by the National Key Research and Development Program of China(No.2018YFB0703600);Key Research Project of Zhejiang Laboratory(No.2021PE0AC02);the Natural Science Foundation of China(Grant Nos.52172216 and 92163212);the 111 Project D16002.

摘　　要：Over the years,the fact that the quaternary diamond-like thermoelectric materials show much lower carrier mobilities than ternary compounds remains mysterious.In this work,by adopting first-principles defect chemistry and electrical transport calculations,the fundamental origin of the difference on carrier mobility between quaternary and ternary diamond-like compounds is addressed,exemplified by Cd_(2)Cu_(3)In_(3)Te_(8).The results of defect chemistry show that the main intrinsic defects in quaternary compound Cd_(2)Cu_(3)In_(3)Te_(8) are substitutional defects,i.e.,CdIn and CdCu,differing from the copper vacancy defect in ternary Cu-based compound such as CuInTe_(2).The low defect formation energies in Cd_(2)Cu_(3)In_(3)Te_(8) result in high defect concentrations,which is caused by the similar atomic radii and electronegativities between CdeIn and CdeCu.Further calculations show that the low-energy defects are mainly located around the valence band maximum in Cd_(2)Cu_(3)In_(3)Te_(8).The electrical transport calculations,considering both the acoustic phonon scattering and ionized impurity scattering,demonstrate that mainly due to the higher concentration of the ionized defects,the mobility of the quaternary Cd_(2)Cu_(3)In_(3)Te_(8) is much lower than that of ternary CuInTe2.Our work sheds light on the intrinsic defects in quaternary diamond-like compounds and their influence on charge transport.

关 键 词：Intrinsic defect Quaternary diamond-like compound Mobility Ionized impurity scattering 

分 类 号：TQ133[化学工程—无机化工]