First-principles study of the defected phosphorene under tensile strain

Feng HAO, Xi CHEN*

*Corresponding author for this work

Research output: Journal PublicationsJournal Article (refereed)peer-review

17 Citations (Scopus)


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. © 2016 Author(s).
Original languageEnglish
Article number165104
Number of pages5
JournalJournal of Applied Physics
Issue number16
Publication statusPublished - 28 Oct 2016
Externally publishedYes

Bibliographical note

The authors acknowledge the support from ARPA-E (DE-AR0000396) and AFOSR (FA9550-12-1-0159).


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