Intrinsic defect study on ternary ABX2 diamond-like thermoelectric materials and analysis of the density of energy function

作     者：Ying Zhou Xin Li Lili Xi Jiong Yang 

作者机构：Materials Genome InstituteShanghai UniversityShanghai200444China 

出 版 物：《Journal of Materiomics》 (无机材料学学报（英文）)

年 卷 期：2021年第7卷第1期

页      面：19-24页

核心收录：

学科分类：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] 

基　　金：supported by the National Key Research and Development Program of China(Nos.2017YFB0701600 and 2018YFB0703600) the Natural Science Foundation of China(Grant Nos.51632005,11574333,11604200,and 51761135127) the 111 Project D16002 

主　　题：Defect Thermoelectric materials Density of energy 

摘      要：The complex intrinsic defects of four ternary diamond-like ABX2(A:Cu/Ag;B:In;X:Te/Se)compounds are studied by first-principles *** results show that Cu-based compounds are likely to generate acceptor VA defect with p-type,while Ag-based compounds form donor BA with *** reasons are analyzed by the newly introduced density of energy(DOE).