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

TY - JOUR

T1 - Atomistic dynamics of sulfur-deficient high-symmetry grain boundaries in molybdenum disulfide

AU - Hong, Jinhua

AU - Wang, Yanlei

AU - Wang, Anle

AU - Lv, Danhui

AU - Jin, Chuanhong

AU - Xu, Zhiping

AU - Probert, Matthew Ian James

AU - Yuan, Jun

AU - Zhang, Ze

N1 - © The Royal Society of Chemistry 2017

PY - 2017/8/7

Y1 - 2017/8/7

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85026455677&partnerID=8YFLogxK

U2 - 10.1039/c7nr02941a

DO - 10.1039/c7nr02941a

M3 - Article

AN - SCOPUS:85026455677

SN - 2040-3364

VL - 9

SP - 10312

EP - 10320

JO - Nanoscale

JF - Nanoscale

IS - 29

ER -