Please use this identifier to cite or link to this item:
Title: Anisotropic point defects in rhenium diselenide monolayers
Authors: Zhu, Yong
Tao, Lei
Chen, Xiya
Ma, Yinhang
Ning, Shoucong
Zhou, Jiadong
Zhao, Xiaoxu
Bosman, Michel
Liu, Zheng
Du, Shixuan
Pantelides, Sokrates T.
Zhou, Wu
Keywords: Engineering::Materials
Issue Date: 2021
Source: Zhu, Y., Tao, L., Chen, X., Ma, Y., Ning, S., Zhou, J., Zhao, X., Bosman, M., Liu, Z., Du, S., Pantelides, S. T. & Zhou, W. (2021). Anisotropic point defects in rhenium diselenide monolayers. IScience, 24(12), 103456-.
Project: 03INS000973C150
Journal: iScience
Abstract: Point defects in 1T″ anisotropic ReSe2 offer many possibilities for defect engineering, which could endow this two-dimensional semiconductor with new functionalities, but have so far received limited attention. Here, we systematically investigate a full spectrum of point defects in ReSe2, including vacancies (VSe1-4), isoelectronic substitutions (OSe1-4 and SSe1-4), and antisite defects (SeRe1-2 and ReSe1-4), by atomic-scale electron microscopy imaging and density functional theory (DFT) calculations. Statistical counting reveals a diverse density of various point defects, which are further elaborated by the formation energy calculations. Se vacancy dynamics was unraveled by in-situ electron beam irradiation. DFT calculations reveal that vacancies at Se sites notably introduce in-gap states, which are largely quenched upon isoelectronic substitutions (O and S), whereas antisite defects introduce localized magnetic moments. These results provide atomic-scale insight of atomic defects in 1T″-ReSe2, paving the way for tuning the electronic structure of anisotropic ReSe2 via defect engineering.
ISSN: 2589-0042
DOI: 10.1016/j.isci.2021.103456
Rights: © 2021 The Author(s). This is an open access article under the CC BY-NC-ND license (
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:MSE Journal Articles

Files in This Item:
File Description SizeFormat 
PIIS2589004221014279.pdf6.29 MBAdobe PDFView/Open

Citations 50

Updated on Feb 1, 2023

Web of ScienceTM
Citations 50

Updated on Feb 3, 2023

Page view(s)

Updated on Feb 4, 2023


Updated on Feb 4, 2023

Google ScholarTM




Items in DR-NTU are protected by copyright, with all rights reserved, unless otherwise indicated.