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Universidade de Brasília
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dc.contributor.authorSantos, Ramiro Marcelo dos-
dc.contributor.authorCunha, Wiliam Ferreira da-
dc.contributor.authorGiozza, William F.-
dc.contributor.authorSousa Júnior, Rafael Timóteo de-
dc.contributor.authorRoncaratti, Luiz F.-
dc.contributor.authorRibeiro Júnior, Luiz Antônio-
dc.date.accessioned2021-06-07T20:45:42Z-
dc.date.available2021-06-07T20:45:42Z-
dc.date.issued2021-05-16-
dc.identifier.citationSANTOS, Ramiro M. dos et al. Electronic and structural properties of Janus MoSSe/MoX2 (X = S,Se) in-plane heterojunctions: a DFT study. Chemical Physics Letters, v. 771, 138495, 16 maio 2021. DOI: https://doi.org/10.1016/j.cplett.2021.138495.pt_BR
dc.identifier.urihttps://repositorio.unb.br/handle/10482/41110-
dc.language.isoInglêspt_BR
dc.publisherElsevier B.V.pt_BR
dc.rightsAcesso Restritopt_BR
dc.titleElectronic and structural properties of Janus MoSSe/MoX2 (X = S,Se) in-plane heterojunctions : a DFT studypt_BR
dc.typeArtigopt_BR
dc.subject.keywordJanus TMDspt_BR
dc.subject.keywordHeterojunçõespt_BR
dc.subject.keywordMoS2pt_BR
dc.subject.keywordMoSe 2pt_BR
dc.subject.keywordDFTpt_BR
dc.identifier.doihttps://doi.org/10.1016/j.cplett.2021.138495pt_BR
dc.relation.publisherversionhttps://www.sciencedirect.com/science/article/abs/pii/S0009261421001780pt_BR
dc.description.abstract1The electronic and structural properties of Janus MoSSe/MoX2 (X = S,Se) in-plane heterojunctions, endowed with single-atom vacancies, were studied using density functional theory calculations. The stability of these structures was verified from cohesion energy calculations. Results showed that single-atom vacancies induce the appearance of flat midgap states, and a substantial amount of charge is localized in the vicinity of these defects. As a consequence, these heterojunctions presented an intrinsic dipole moment. No bond reconstructions were noted by removing an atom from the lattice, regardless of its chemical species. Our calculations predicted indirect electronic bandgap values between 1.6 and 1.7 eV.pt_BR
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