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Title: Polymorphism of segmented grain boundaries in two-dimensional transition metal dichalcogenides
Authors: Yu, Maolin
Zhu, Chao
He, Yongmin
Zhou, Jiadong
Xu, Ying
Liu, Zheng
Guo, Wanlin
Zhang, Zhuhua
Keywords: Engineering::Materials
Issue Date: 2021
Source: Yu, M., Zhu, C., He, Y., Zhou, J., Xu, Y., Liu, Z., Guo, W. & Zhang, Z. (2021). Polymorphism of segmented grain boundaries in two-dimensional transition metal dichalcogenides. Nano Letters, 21(14), 6014-6021.
Project: NRF-CRP21-2018-0007
MOE2016-T2-1- 131 
Journal: Nano Letters
Abstract: Grain boundaries (GBs) are vital to crystal materials and their applications. Although GBs in bulk and two-dimensional materials have been extensively studied, the segmented GBs observed in transition metal dichalcogenide monolayers by a sequence of folded segments remain a mystery. We visualize the large-area distribution of the segmented GBs in MoSe2 monolayers and unravel their structural origin using ab initio calculations combined with high-resolution atomic characterizations. Unlike normal GBs in two-dimensional materials with commonly one type of dislocation cores, the segmented GBs consist of two basic elements-4|8 and 4|4|8 cores, whose alloying results in structural diversity and distinctly high stability due to relieved stress fields nearby. The defective polygons can uniquely migrate along the segmented GBs via the movement of single molybdenum atoms, unobtrusively endowing a given GB with variable appearances. Furthermore, the segmented GBs can achieve useful functionalities such as intrinsic magnetism and highly active electrocatalysis.
ISSN: 1530-6984
DOI: 10.1021/acs.nanolett.1c01156
Schools: School of Materials Science and Engineering 
School of Electrical and Electronic Engineering 
Rights: © 2021 American Chemical Society. All rights reserved.
Fulltext Permission: none
Fulltext Availability: No Fulltext
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