Strain effects on the behavior of isolated and paired sulfur vacancy defects in monolayer MoS2

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2017-01-17

Author

Sensoy, Mehmet Gokhan
Vinichenko, Dmitry
Chen, Wei
Friend, Cynthia M.
Kaxiras, Efthimios

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We investigate the behavior of sulfur vacancy defects, the most abundant type of intrinsic defect in monolayer MoS2, using first-principles calculations based on density functional theory. We consider the dependence of the isolated defect formation energy on the charge state and on uniaxial tensile and compressive strain up to 5%. We also consider the possibility of defect clustering by examining the formation energies of pairs of vacancies at various relative positions, and their dependence on charge state and strain. We find that there is no driving force for vacancy clustering, independent of strain in the material. The barrier for diffusion of S vacancies is larger than 1.9 eV in both charged and neutral states regardless of the presence of other nearby vacancies. We conclude that the formation of extended defects from S vacancies in planar monolayer MoS2 is hindered both thermodynamically and kinetically.

Subject Keywords

Electronic-Properties, Integrated-Circuits, Photoluminescence, Evolution

URI

https://hdl.handle.net/11511/68066

Journal

PHYSICAL REVIEW B

DOI

https://doi.org/10.1103/physrevb.95.014106

Collections

Department of Physics, Article

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Citation Formats

M. G. Sensoy, D. Vinichenko, W. Chen, C. M. Friend, and E. Kaxiras, “Strain effects on the behavior of isolated and paired sulfur vacancy defects in monolayer MoS2,” PHYSICAL REVIEW B, pp. 0–0, 2017, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/68066.