Hydrogenation and defect formation control the strength and ductility of MoS₂ nanosheets

Reactive molecular dynamics simulation

authored by

Mostafa Hasanian, Bohayra Mortazavi, Alireza Ostadhossein, Timon Rabczuk, Adri C.T. van Duin

Abstract

Two-dimensional (2D) molybdenum disulfide (MoS₂) has attracted significant attention because of its outstanding properties, suitable for application in several critical technologies like; solar cells, photocatalysis, lithium-ion batteries, nanoelectronics, and electrocatalysis. Similar to graphene and other 2D materials, the physical and chemical properties of MoS₂ can be tuned by the chemical functionalization and defects. In this investigation, our objective is to explore the mechanical properties of single-layer MoS₂ functionalized by the hydrogen atoms. We moreover analyze the effects of different types of defects on the mechanical response of MoS₂ at the room temperature. To investigate these systems, we conducted reactive molecular dynamics simulations using the ReaxFF forcefield. We demonstrate that an increase in the hydrogen adatoms or defects contents significantly affects the critical mechanical characteristics of MoS₂; elastic modulus, tensile strength, stretchability and failure behavior. Our reactive molecular dynamics results provide useful information concerning the mechanical response of hydrogenated and defective MoS₂ and the design of nanodevices.

External Organisation(s)

Pennsylvania State University
Bauhaus-Universität Weimar

Type

Article

Journal

Extreme Mechanics Letters

Volume

22

Pages

157-164

No. of pages

8

Publication date

07.2018

Publication status

Published

Peer reviewed

Yes

ASJC Scopus subject areas

Bioengineering, Chemical Engineering (miscellaneous), Engineering (miscellaneous), Mechanics of Materials, Mechanical Engineering

Sustainable Development Goals

SDG 7 - Affordable and Clean Energy

Electronic version(s)

https://doi.org/10.1016/j.eml.2018.05.008 (Access: Closed)