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dc.contributor.authorBarja Martínez, Sara ORCID
dc.contributor.authorRefaely Abramson, Sivan
dc.contributor.authorSchuler, Bruno
dc.contributor.authorQiu, Diana Y.
dc.contributor.authorPulkin, Artem
dc.contributor.authorWickenburg, Sebastian
dc.contributor.authorRyu, Hyejin
dc.contributor.authorMoreno Ugeda, Miguel
dc.contributor.authorKastl, Christoph
dc.contributor.authorChen, Christopher
dc.contributor.authorHwang, Choongyu
dc.contributor.authorSchwartzberg, Adam
dc.contributor.authorAloni, Shaul
dc.contributor.authorMo, Sung-Kwan
dc.contributor.authorOgletree, D. Frank
dc.contributor.authorCrommie, Michael F.
dc.contributor.authorYazyev, Oleg V.
dc.contributor.authorLouie, Steven G.
dc.contributor.authorNeaton, Jeffrey B.
dc.contributor.authorWeber-Bargioni, Alexander
dc.date.accessioned2020-02-07T10:10:24Z
dc.date.available2020-02-07T10:10:24Z
dc.date.issued2019-07-29
dc.identifier.citationNature Communications 10 : (2019) // Article ID 3382es_ES
dc.identifier.issn2041-1723
dc.identifier.urihttp://hdl.handle.net/10810/40507
dc.description.abstractChalcogen vacancies are generally considered to be the most common point defects in transition metal dichalcogenide (TMD) semiconductors because of their low formation energy in vacuum and their frequent observation in transmission electron microscopy studies. Consequently, unexpected optical, transport, and catalytic properties in 2D-TMDs have been attributed to in-gap states associated with chalcogen vacancies, even in the absence of direct experimental evidence. Here, we combine low-temperature non-contact atomic force microscopy, scanning tunneling microscopy and spectroscopy, and state-of-the-art ab initio density functional theory and GW calculations to determine both the atomic structure and electronic properties of an abundant chalcogen-site point defect common to MoSe2 and WS2 monolayers grown by molecular beam epitaxy and chemical vapor deposition, respectively. Surprisingly, we observe no in-gap states. Our results strongly suggest that the common chalcogen defects in the described 2D-TMD semiconductors, measured in vacuum environment after gentle annealing, are oxygen substitutional defects, rather than vacancies.es_ES
dc.description.sponsorshipThis work was supported by the Center for Computational Study of Excited State Phenomena in Energy Materials (C2SEPEM), which is funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division under Contract No. DE-AC02-05CH11231, as part of the Computational Materials Sciences Program. Work performed at the Molecular Foundry was also supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under the same contract number. S. B. acknowledges fellowship support by the European Union under FP7-PEOPLE-2012-IOF-327581. S.B. and M.M.U acknowledge Spanish MINECO (MAT2017-88377-C2-1-R). S.R.A acknowledges Rothschild and Fulbright fellowships. B.S. appreciates support from the Swiss National Science Foundation under project number P2SKP2_171770. A.P. and O.V.Y. acknowledge support by the ERC Starting grant "TopoMat" (Grant No. 306504). M.F.C. acknowledges support from the U.S. National Science Foundation under project number EFMA-1542741. C.H. acknowledges support from NRF grant funded by the Korea government (MSIT) (No. 2018R1A2B6004538). DFT calculations were performed at the Swiss National Super-computing Centre (CSCS) under project s832 and the facilities of Scientific IT and Application Support Center of EPFL. This research used resources of the National Energy Research Scientific Computing Center (NERSC), a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 for the GW calculations. This research used resources of the Advanced Light Source, which is a DOE Office of Science User Facility under contract no. DE-AC02-05CH11231.es_ES
dc.language.isoenges_ES
dc.publisherNaturees_ES
dc.relationinfo:eu-repo/grantAgreement/EC/H2020/327581es_ES
dc.relationinfo:eu-repo/grantAgreement/MINECO/MAT2017-88377-C2-1-Res_ES
dc.rightsinfo:eu-repo/semantics/openAccesses_ES
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/es/*
dc.subjectquasi-particlees_ES
dc.subjectband-gapses_ES
dc.subjectmos2es_ES
dc.subjectphotoluminescencees_ES
dc.subjectsemiconductorses_ES
dc.subjectapproximationes_ES
dc.subjectboundarieses_ES
dc.titleIdentifying substitutional oxygen as a prolific point defect in monolayer transition metal dichalcogenideses_ES
dc.typeinfo:eu-repo/semantics/articlees_ES
dc.rights.holderOpen AccessThis article is licensed under a Creative CommonsAttribution 4.0 International License, which permits use, sharing,adaptation, distribution and reproduction in any medium or format, as long as you giveappropriate credit to the original author(s) and the source, provide a link to the CreativeCommons license, and indicate if changes were made. The images or other third partymaterial in this article are included in the article’s Creative Commons license, unlessindicated otherwise in a credit line to the material. If material is not included in thearticle’s Creative Commons license and your intended use is not permitted by statutoryregulation or exceeds the permitted use, you will need to obtain permission directly fromthe copyright holder. To view a copy of this license, visithttp://creativecommons.org/licenses/by/4.0/.es_ES
dc.rights.holderAtribución 3.0 España*
dc.relation.publisherversionhttps://www.nature.com/articles/s41467-019-11342-2es_ES
dc.identifier.doi10.1038/s41467-019-11342-2
dc.departamentoesFísica de materialeses_ES
dc.departamentoeuMaterialen fisikaes_ES


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Open AccessThis article is licensed under a Creative CommonsAttribution 4.0 International License, which permits use, sharing,adaptation, distribution and reproduction in any medium or format, as long as you giveappropriate credit to the original author(s) and the source, provide a link to the CreativeCommons license, and indicate if changes were made. The images or other third partymaterial in this article are included in the article’s Creative Commons license, unlessindicated otherwise in a credit line to the material. If material is not included in thearticle’s Creative Commons license and your intended use is not permitted by statutoryregulation or exceeds the permitted use, you will need to obtain permission directly fromthe copyright holder. To view a copy of this license, visithttp://creativecommons.org/licenses/by/4.0/.
Except where otherwise noted, this item's license is described as Open AccessThis article is licensed under a Creative CommonsAttribution 4.0 International License, which permits use, sharing,adaptation, distribution and reproduction in any medium or format, as long as you giveappropriate credit to the original author(s) and the source, provide a link to the CreativeCommons license, and indicate if changes were made. The images or other third partymaterial in this article are included in the article’s Creative Commons license, unlessindicated otherwise in a credit line to the material. If material is not included in thearticle’s Creative Commons license and your intended use is not permitted by statutoryregulation or exceeds the permitted use, you will need to obtain permission directly fromthe copyright holder. To view a copy of this license, visithttp://creativecommons.org/licenses/by/4.0/.