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|Title:||Anisotropic point defects in rhenium diselenide monolayers||Authors:||Zhu, Yong
Pantelides, Sokrates T.
|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-. https://dx.doi.org/10.1016/j.isci.2021.103456||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.||URI:||https://hdl.handle.net/10356/164212||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 (http://creativecommons.org/licenses/by-nc-nd/4.0/).||Fulltext Permission:||open||Fulltext Availability:||With Fulltext|
|Appears in Collections:||MSE Journal Articles|
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