Intrinsic defect study on ternary ABX2 diamond-like thermoelectric materials and analysis of the density of energy function
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...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2021-01-01
|
| Series: | Journal of Materiomics |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352847820301763 |
| Summary: | 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). |
|---|---|
| ISSN: | 2352-8478 |