Anisotropic point defects in rhenium diselenide monolayers

Summary: 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, i...

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Autores principales:	Yong Zhu, Lei Tao, Xiya Chen, Yinhang Ma, Shoucong Ning, Jiadong Zhou, Xiaoxu Zhao, Michel Bosman, Zheng Liu, Shixuan Du, Sokrates T. Pantelides, Wu Zhou
Formato:	article
Lenguaje:	EN
Publicado:	Elsevier 2021
Materias:	Materials science Materials synthesis Nanomaterials Science Q
Acceso en línea:	https://doaj.org/article/e6bc23c477cd4df88252b8a05f3f1367
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spelling	oai:doaj.org-article:e6bc23c477cd4df88252b8a05f3f13672021-11-28T04:36:47ZAnisotropic point defects in rhenium diselenide monolayers2589-004210.1016/j.isci.2021.103456https://doaj.org/article/e6bc23c477cd4df88252b8a05f3f13672021-12-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S2589004221014279https://doaj.org/toc/2589-0042Summary: 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.Yong ZhuLei TaoXiya ChenYinhang MaShoucong NingJiadong ZhouXiaoxu ZhaoMichel BosmanZheng LiuShixuan DuSokrates T. PantelidesWu ZhouElsevierarticleMaterials scienceMaterials synthesisNanomaterialsScienceQENiScience, Vol 24, Iss 12, Pp 103456- (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials science Materials synthesis Nanomaterials Science Q
spellingShingle	Materials science Materials synthesis Nanomaterials Science Q Yong Zhu Lei Tao Xiya Chen Yinhang Ma Shoucong Ning Jiadong Zhou Xiaoxu Zhao Michel Bosman Zheng Liu Shixuan Du Sokrates T. Pantelides Wu Zhou Anisotropic point defects in rhenium diselenide monolayers
description	Summary: 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.
format	article
author	Yong Zhu Lei Tao Xiya Chen Yinhang Ma Shoucong Ning Jiadong Zhou Xiaoxu Zhao Michel Bosman Zheng Liu Shixuan Du Sokrates T. Pantelides Wu Zhou
author_facet	Yong Zhu Lei Tao Xiya Chen Yinhang Ma Shoucong Ning Jiadong Zhou Xiaoxu Zhao Michel Bosman Zheng Liu Shixuan Du Sokrates T. Pantelides Wu Zhou
author_sort	Yong Zhu
title	Anisotropic point defects in rhenium diselenide monolayers
title_short	Anisotropic point defects in rhenium diselenide monolayers
title_full	Anisotropic point defects in rhenium diselenide monolayers
title_fullStr	Anisotropic point defects in rhenium diselenide monolayers
title_full_unstemmed	Anisotropic point defects in rhenium diselenide monolayers
title_sort	anisotropic point defects in rhenium diselenide monolayers
publisher	Elsevier
publishDate	2021
url	https://doaj.org/article/e6bc23c477cd4df88252b8a05f3f1367
work_keys_str_mv	AT yongzhu anisotropicpointdefectsinrheniumdiselenidemonolayers AT leitao anisotropicpointdefectsinrheniumdiselenidemonolayers AT xiyachen anisotropicpointdefectsinrheniumdiselenidemonolayers AT yinhangma anisotropicpointdefectsinrheniumdiselenidemonolayers AT shoucongning anisotropicpointdefectsinrheniumdiselenidemonolayers AT jiadongzhou anisotropicpointdefectsinrheniumdiselenidemonolayers AT xiaoxuzhao anisotropicpointdefectsinrheniumdiselenidemonolayers AT michelbosman anisotropicpointdefectsinrheniumdiselenidemonolayers AT zhengliu anisotropicpointdefectsinrheniumdiselenidemonolayers AT shixuandu anisotropicpointdefectsinrheniumdiselenidemonolayers AT sokratestpantelides anisotropicpointdefectsinrheniumdiselenidemonolayers AT wuzhou anisotropicpointdefectsinrheniumdiselenidemonolayers
_version_	1718408292275847168

Anisotropic point defects in rhenium diselenide monolayers

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