Atomistic dynamics of sulfur-deficient high-symmetry grain boundaries in molybdenum disulfide

Jinhua Hong; Yanlei Wang; Anle Wang; Danhui Lv; Chuanhong Jin; Zhiping Xu; Matt I. J. Probert; Jun Yuan; Ze Zhang

doi:10.1039/C7NR02941A

Atomistic dynamics of sulfur-deficient high-symmetry grain boundaries in molybdenum disulfide†

Jinhua Hong,‡^a Yanlei Wang,‡^b Anle Wang,^b Danhui Lv,^a Chuanhong Jin,

*^a Zhiping Xu,*^b Matt I. J. Probert,

^c Jun Yuan

*^ac and Ze Zhang^a

Author affiliations

* Corresponding authors

^a State Key Laboratory of Silicon Materials, School of Materials Science and Engineering, Zhejiang University, Hangzhou, Zhejiang 310027, P. R. China
E-mail: chhjin@zju.edu.cn

^b Applied Mechanics Laboratory, Department of Engineering Mechanics, and Center for Nano and Micro Mechanics, Tsinghua University, Beijing 100084, China
E-mail: xuzp@tsinghua.edu.cn

^c Department of Physics, University of York, Heslington, York, UK
E-mail: jun.yuan@york.ac.uk

Abstract

As a common type of structural defect, grain boundaries (GBs) play an important role in tailoring the physical and chemical properties of bulk crystals and their two-dimensional (2D) counterparts such as graphene and molybdenum disulfide (MoS₂). In this study, we explore the atomic structures and dynamics of three kinds of high-symmetry GBs (α, β and γ) in monolayer MoS₂. Atomic-resolution transmission electron microscopy (TEM) is used to characterize their formation and evolutionary dynamics, and atomistic simulation based analysis explains the size distribution of α-type GBs observed under TEM and the inter-GB interaction, revealing the stabilization mechanism of GBs by pre-existing sulfur vacancies. The results elucidate the correlation between the observed GB dynamics and the migration of sulfur atoms across GBs via a vacancy-mediated mechanism, offering a new perspective for GB engineering in monolayer MoS₂, which may be generalized to other transition metal dichalcogenides.

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DOI: https://doi.org/10.1039/C7NR02941A
Article type: Paper
Submitted: 25 Apr 2017
Accepted: 20 Jun 2017
First published: 22 Jun 2017
This article is Open Access

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Nanoscale, 2017,9, 10312-10320

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Atomistic dynamics of sulfur-deficient high-symmetry grain boundaries in molybdenum disulfide

J. Hong, Y. Wang, A. Wang, D. Lv, C. Jin, Z. Xu, M. I. J. Probert, J. Yuan and Z. Zhang, Nanoscale, 2017, 9, 10312 DOI: 10.1039/C7NR02941A

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Atomistic dynamics of sulfur-deficient high-symmetry grain boundaries in molybdenum disulfide†

Abstract

Supplementary files

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Atomistic dynamics of sulfur-deficient high-symmetry grain boundaries in molybdenum disulfide

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