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

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...

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Bibliographic Details
Main Authors: Ying Zhou, Xin Li, Lili Xi, Jiong Yang
Format: Article
Language:English
Published: Elsevier 2021-01-01
Series:Journal of Materiomics
Subjects:
Defect
Thermoelectric materials
Density of energy
Online Access:http://www.sciencedirect.com/science/article/pii/S2352847820301763

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