First-principles study of the defected phosphorene under tensile strain

By using first-principles calculations, we investigate the defected phosphorene with vacancies under tensile conditions, specifically focusing on its stress-strain relation, band gap, and Li diffusion through the double vacancy. The analysis of the stress-strain relation indicates that, owing to the...

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Bibliographic Details
Published in:Journal of applied physics 2016-10, Vol.120 (16), p.165104
Main Authors: Hao, Feng, Chen, Xi
Format: Article
Language:English
Subjects:
Applied physics
Axial stress
Band gap
Energy gap
First principles
Mechanical properties
Modulus of elasticity
Phosphorene
Stress-strain relationships
Tensile strain
Vacancies
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Summary:By using first-principles calculations, we investigate the defected phosphorene with vacancies under tensile conditions, specifically focusing on its stress-strain relation, band gap, and Li diffusion through the double vacancy. The analysis of the stress-strain relation indicates that, owing to the presence of vacancies, the mechanical properties of phosphorene are significantly degraded in the zigzag direction, including the ideal strength and Young's modulus. Moreover, it is found that tensile strain produces a remarkable reduction in the band gap of the defected phosphorene, and Li diffusion through the defected phosphorene is more energetically favorable compared with the pristine phosphorene, which can be further enhanced under biaxial tension.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.4966167