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

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

doi:10.1016/j.nanoso.2019.01.006

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 journal › Article › peer-review

26 Citations (Scopus)

Abstract

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 language	English
Article number	100247
Journal	Nano-Structures and Nano-Objects
Volume	18
DOIs	https://doi.org/10.1016/j.nanoso.2019.01.006
Publication status	Published - 2019 Apr

Bibliographical note

Publisher Copyright:
© 2019 Elsevier B.V.

Keywords

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

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
General Materials Science
Condensed Matter Physics
Physical and Theoretical Chemistry

Access to Document

10.1016/j.nanoso.2019.01.006

Cite this

Effect of intrinsic structural defects on mechanical properties of single layer MoS ₂ . / Mahata, Avik; Jiang, Jin Wu; Mahapatra, D. Roy et al.
In: Nano-Structures and Nano-Objects, Vol. 18, 100247, 04.2019.

Research output: Contribution to journal › Article › peer-review

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