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 calculations.The results show that Cu-based compounds are likely to generate acceptor VA defect with p-type,while Ag-based compounds form donor BA with n-type.The reasons are analyzed by the newly introduced density of energy(DOE).
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.
作者简介
Ying Zhou is currently working toward the M.S.degree at the Materials Genome Institute at Shanghai University,China.She received her bachelor's degree in Lu Dong University in 2017.Her current research focuses on first principles study on defect in thermoelectric materials;Xin Li majors in Materials Science and Engineering in the Materials Genome Institute of Shanghai University,China She will receive her Ph.D.from Shanghai University in one year.She received her bachelor's degree in physics from Shandong Normal university in 2015.The research focus of Xin Li is the first principles high-throughput research on the electrical transport properties of thermoelectric materials;Corresponding author:Dr.Lili Xi,Materials Genome Institute,Shanghai University,China.Email:lilyxi@t.shu.edu.cn.She received B.S.from Sichuan University(2005),China,Ph.D.from Shanghai Institute of Ceramics,Chinese Academy of Sciences(2010),China.After graduated from SICCAS,she was an assistant research in SICCAS,China.She became an associate professor in Shanghai University since 2017.Her research was focused on first-principles study on defects and transport properties by high throughput calculation in thermoelectric materials,E-mail addresses:lilyxi@t.shu.edu.cn;Corresponding author:Jiong Yang is a professor at the Materials Genome Institute at Shanghai University.He received his Ph.D.from Shanghai Institute of Ceramics,Chinese Academy of Sciences,where he worked for two years after a Ph.D.degree.He was a postdoctoral fellow in the University of Washington,USA,before obtaining the current position as a professor in Shanghai University.His research focuses on first principles high-throughput calculations,the theoretical understanding of the electron and phonon transport in semiconductors,as well as optimization and design of novel thermoelectric materials,E-mail addresses:jiongy@t.shu.edu.cn.
