Effect of intrinsic structural defects on mechanical properties of single layer MoS 2

Avik Mahata, Jin Wu Jiang, D. Roy Mahapatra, Timon Rabczuk

Research output: Contribution to journalArticlepeer-review

19 Citations (Scopus)


In this paper, the mechanical properties of single layer Molybdenum disulfide (SLMoS 2 ) containing point defects, such as vacancies, or extra Sulfur (S) or Molybdenum (Mo) atoms are investigated by molecular dynamics (MD) simulations. It was found that the single S vacancy is most probable as the formation energy is the lowest among all point defects. Other antisite defects having a Mo atom replaced by two S atoms are the least possible ones. The structures of antisite defects are also unstable. The Young's modulus of planner SLMoS 2 with defect is found to be within the scatter margin of pristine MoS 2 sheet (without defects). The effect of temperature on each type of defect has been studied and it is found that strength is more affected by vacancies than it is by phase transition.

Original languageEnglish
Article number100247
JournalNano-Structures and Nano-Objects
Publication statusPublished - 2019 Apr


  • Molecular dynamics
  • Phase transition
  • Single layer Molybdenum disulfide
  • Vacancy defects
  • Yield stress

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Materials Science(all)
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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