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

Mahata, A and Jiang, J-W and Mahapatra, DR and Rabczuk, T (2019) Effect of intrinsic structural defects on mechanical properties of single layer MoS 2. In: Nano-Structures and Nano-Objects, 18 .

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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. © 2019 Elsevier B.V.

Item Type:	Journal Article
Publication:	Nano-Structures and Nano-Objects
Publisher:	Elsevier B.V.
Additional Information:	The copyright for this article belongs to Elsevier B.V.
Keywords:	Molecular dynamics; Phase transition; Single layer Molybdenum disulfide; Vacancy defects; Yield stress
Department/Centre:	Division of Mechanical Sciences > Aerospace Engineering(Formerly Aeronautical Engineering)
Date Deposited:	13 Dec 2022 05:28
Last Modified:	13 Dec 2022 05:28
URI:	https://eprints.iisc.ac.in/id/eprint/78349

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