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.
