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Article: Point Defects and Localized Excitons in 2D WSe2

TitlePoint Defects and Localized Excitons in 2D WSe<inf>2</inf>
Authors
KeywordsGW-BSE
WSe 2
MoS 2
single-photon emission
defects
optical properties
2D materials
Issue Date2019
Citation
ACS Nano, 2019, v. 13, n. 5, p. 6050-6059 How to Cite?
AbstractIdentifying the point defects in 2D materials is important for many applications. Recent studies have proposed that W vacancies are the predominant point defect in 2D WSe , in contrast to theoretical studies, which predict that chalcogen vacancies are the most likely intrinsic point defects in transition metal dichalcogenide semiconductors. We show using first-principles calculations, scanning tunneling microscopy (STM), and scanning transmission electron microscopy experiments that W vacancies are not present in our CVD-grown 2D WSe . We predict that O-passivated Se vacancies (O ) and O interstitials (O ) are present in 2D WSe , because of facile O dissociation at Se vacancies or due to the presence of WO precursors in CVD growth. These defects give STM images in good agreement with experiment. The optical properties of point defects in 2D WSe are important because single-photon emission (SPE) from 2D WSe has been observed experimentally. While strain gradients funnel the exciton in real space, point defects are necessary for the localization of the exciton at length scales that enable photons to be emitted one at a time. Using state-of-the-art GW-Bethe-Salpeter-equation calculations, we predict that only O defects give localized excitons within the energy range of SPE in previous experiments, making them a likely source of previously observed SPE. No other point defects (O , Se vacancies, W vacancies, and Se antisites) give localized excitons in the same energy range. Our predictions suggest ways to realize SPE in related 2D materials and point experimentalists toward other energy ranges for SPE in 2D WSe . 2 2 Se ins 2 2 3 2 2 ins Se W 2
Persistent Identifierhttp://hdl.handle.net/10722/298310
ISSN
2023 Impact Factor: 15.8
2023 SCImago Journal Rankings: 4.593
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorZheng, Yu Jie-
dc.contributor.authorChen, Yifeng-
dc.contributor.authorHuang, Yu Li-
dc.contributor.authorGogoi, Pranjal Kumar-
dc.contributor.authorLi, Ming Yang-
dc.contributor.authorLi, Lain Jong-
dc.contributor.authorTrevisanutto, Paolo E.-
dc.contributor.authorWang, Qixing-
dc.contributor.authorPennycook, Stephen J.-
dc.contributor.authorWee, Andrew T.S.-
dc.contributor.authorQuek, Su Ying-
dc.date.accessioned2021-04-08T03:08:08Z-
dc.date.available2021-04-08T03:08:08Z-
dc.date.issued2019-
dc.identifier.citationACS Nano, 2019, v. 13, n. 5, p. 6050-6059-
dc.identifier.issn1936-0851-
dc.identifier.urihttp://hdl.handle.net/10722/298310-
dc.description.abstractIdentifying the point defects in 2D materials is important for many applications. Recent studies have proposed that W vacancies are the predominant point defect in 2D WSe , in contrast to theoretical studies, which predict that chalcogen vacancies are the most likely intrinsic point defects in transition metal dichalcogenide semiconductors. We show using first-principles calculations, scanning tunneling microscopy (STM), and scanning transmission electron microscopy experiments that W vacancies are not present in our CVD-grown 2D WSe . We predict that O-passivated Se vacancies (O ) and O interstitials (O ) are present in 2D WSe , because of facile O dissociation at Se vacancies or due to the presence of WO precursors in CVD growth. These defects give STM images in good agreement with experiment. The optical properties of point defects in 2D WSe are important because single-photon emission (SPE) from 2D WSe has been observed experimentally. While strain gradients funnel the exciton in real space, point defects are necessary for the localization of the exciton at length scales that enable photons to be emitted one at a time. Using state-of-the-art GW-Bethe-Salpeter-equation calculations, we predict that only O defects give localized excitons within the energy range of SPE in previous experiments, making them a likely source of previously observed SPE. No other point defects (O , Se vacancies, W vacancies, and Se antisites) give localized excitons in the same energy range. Our predictions suggest ways to realize SPE in related 2D materials and point experimentalists toward other energy ranges for SPE in 2D WSe . 2 2 Se ins 2 2 3 2 2 ins Se W 2-
dc.languageeng-
dc.relation.ispartofACS Nano-
dc.subjectGW-BSE-
dc.subjectWSe 2-
dc.subjectMoS 2-
dc.subjectsingle-photon emission-
dc.subjectdefects-
dc.subjectoptical properties-
dc.subject2D materials-
dc.titlePoint Defects and Localized Excitons in 2D WSe<inf>2</inf>-
dc.typeArticle-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1021/acsnano.9b02316-
dc.identifier.pmid31074961-
dc.identifier.scopuseid_2-s2.0-85066816223-
dc.identifier.volume13-
dc.identifier.issue5-
dc.identifier.spage6050-
dc.identifier.epage6059-
dc.identifier.eissn1936-086X-
dc.identifier.isiWOS:000469886300112-
dc.identifier.issnl1936-0851-

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