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

Sensoy M. G., Vinichenko D., Chen W., Friend C. M., Kaxiras E.

PHYSICAL REVIEW B, vol.95, no.1, 2017 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 95 Issue: 1
  • Publication Date: 2017
  • Doi Number: 10.1103/physrevb.95.014106
  • Journal Name: PHYSICAL REVIEW B
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Recep Tayyip Erdoğan University Affiliated: No


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.