Electronic and structural properties of Janus MoSSe/MoX2 (X = S,Se) in-plane heterojunctions : a DFT study

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorSantos, Ramiro Marcelo dos-
Autor(es): dc.creatorCunha, Wiliam Ferreira da-
Autor(es): dc.creatorGiozza, William F.-
Autor(es): dc.creatorSousa Júnior, Rafael Timóteo de-
Autor(es): dc.creatorRoncaratti, Luiz F.-
Autor(es): dc.creatorRibeiro Júnior, Luiz Antônio-
Data de aceite: dc.date.accessioned2024-07-22T12:36:09Z-
Data de disponibilização: dc.date.available2024-07-22T12:36:09Z-
Data de envio: dc.date.issued2021-06-07-
Data de envio: dc.date.issued2021-06-07-
Data de envio: dc.date.issued2021-05-16-
Fonte completa do material: dc.identifierhttps://repositorio.unb.br/handle/10482/41110-
Fonte completa do material: dc.identifierhttps://doi.org/10.1016/j.cplett.2021.138495-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/807395-
Descrição: dc.descriptionThe 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.-
Publicador: dc.publisherElsevier B.V.-
Relação: dc.relationhttps://www.sciencedirect.com/science/article/abs/pii/S0009261421001780-
Direitos: dc.rightsAcesso Restrito-
Palavras-chave: dc.subjectJanus TMDs-
Palavras-chave: dc.subjectHeterojunções-
Palavras-chave: dc.subjectMoS2-
Palavras-chave: dc.subjectMoSe 2-
Palavras-chave: dc.subjectDFT-
Título: dc.titleElectronic and structural properties of Janus MoSSe/MoX2 (X = S,Se) in-plane heterojunctions : a DFT study-
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