Effects of biaxial strains on electronic and elastic properties of hexagonal XSi2 (X = Cr, Mo, W) from first-principles

Structural, electronic properties and elastic anisotropy of hexagonal C40 XSi2 (X = Cr, Mo, W) under equibiaxial in-plane strains are systematically studied using first-principle calculations. The energy gaps show significant changes with biaxial strains, whereas they are always indirect band-gap ma...

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Bibliographic Details
Published in:Solid state communications 2018-02, Vol.270, p.99-106
Main Authors: Zhu, Haiyan, Shi, Liwei, Li, Shuaiqi, Zhang, Shaobo, Xia, Wangsuo
Format: Article
Language:English
Subjects:
Bandgap tailoring
DFT calculations
Elastic anisotropy
Strain effects
Transition metal silicides
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Summary:Structural, electronic properties and elastic anisotropy of hexagonal C40 XSi2 (X = Cr, Mo, W) under equibiaxial in-plane strains are systematically studied using first-principle calculations. The energy gaps show significant changes with biaxial strains, whereas they are always indirect band-gap materials for −6%
ISSN:0038-1098
1879-2766
DOI:10.1016/j.ssc.2017.11.021