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

Jinhua Hong, Yanlei Wang, Anle Wang, Danhui Lv, Chuanhong Jin*, Zhiping Xu, Matthew Ian James Probert, Jun Yuan, Ze Zhang

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


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.

Original languageEnglish
Pages (from-to)10312-10320
Number of pages9
Issue number29
Early online date22 Jun 2017
Publication statusPublished - 7 Aug 2017

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© The Royal Society of Chemistry 2017

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