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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: Materials science
Materials synthesis
Issue Date: 1-Nov-2021
Publisher: Elsevier Inc.
Citation: 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 (2021-11-01). Anisotropic point defects in rhenium diselenide monolayers. iScience 24 (12) : 103456. ScholarBank@NUS Repository.
Rights: Attribution-NonCommercial-NoDerivatives 4.0 International
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. © 2021 The Author(s)
Source Title: iScience
ISSN: 2589-0042
DOI: 10.1016/j.isci.2021.103456
Rights: Attribution-NonCommercial-NoDerivatives 4.0 International
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