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

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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.

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

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Publication details

The article was received on 25 Apr 2017, accepted on 20 Jun 2017 and first published on 22 Jun 2017


Article type: Paper
DOI: 10.1039/C7NR02941A
Citation: Nanoscale, 2017, Advance Article
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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, Advance Article , DOI: 10.1039/C7NR02941A

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