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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
Schools: School of Materials Science and Engineering 
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

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