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

Ying Zhou; Xin Li; Lili Xi; Jiong Yang

Journal of Materiomics (Jan 2021)

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

Ying Zhou,
Xin Li,
Lili Xi,
Jiong Yang

Affiliations

Ying Zhou: Materials Genome Institute, Shanghai University, Shanghai, 200444, China
Xin Li: Materials Genome Institute, Shanghai University, Shanghai, 200444, China
Lili Xi: Corresponding author.; Materials Genome Institute, Shanghai University, Shanghai, 200444, China
Jiong Yang: Corresponding author.; Materials Genome Institute, Shanghai University, Shanghai, 200444, China

Journal volume & issue: Vol. 7, no. 1
pp. 19 – 24

Abstract

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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).

Published in Journal of Materiomics

ISSN: 2352-8478 (Print); 2352-8486 (Online)
Publisher: Elsevier
Country of publisher: Netherlands
LCC subjects: Technology: Electrical engineering. Electronics. Nuclear engineering: Materials of engineering and construction. Mechanics of materials
Website: https://www.sciencedirect.com/journal/journal-of-materiomics

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