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

Santos, Ramiro M. dos; Cunha, Wiliam Ferreira da; Giozza, William F.; Sousa Júnior, Rafael Timóteo de; Roncaratti, Luiz F.; Ribeiro Júnior, Luiz Antônio

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Campo DC	Valor	Lengua/Idioma
dc.contributor.author	Santos, Ramiro M. dos	-
dc.contributor.author	Cunha, Wiliam Ferreira da	-
dc.contributor.author	Giozza, William F.	-
dc.contributor.author	Sousa Júnior, Rafael Timóteo de	-
dc.contributor.author	Roncaratti, Luiz F.	-
dc.contributor.author	Ribeiro Júnior, Luiz Antônio	-
dc.date.accessioned	2021-06-07T20:45:42Z	-
dc.date.available	2021-06-07T20:45:42Z	-
dc.date.issued	2021-05-16	-
dc.identifier.citation	SANTOS, 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.uri	https://repositorio.unb.br/handle/10482/41110	-
dc.language.iso	Inglês	pt_BR
dc.publisher	Elsevier B.V.	pt_BR
dc.rights	Acesso Restrito	pt_BR
dc.title	Electronic and structural properties of Janus MoSSe/MoX2 (X = S,Se) in-plane heterojunctions : a DFT study	pt_BR
dc.type	Artigo	pt_BR
dc.subject.keyword	Janus TMDs	pt_BR
dc.subject.keyword	Heterojunções	pt_BR
dc.subject.keyword	MoS2	pt_BR
dc.subject.keyword	MoSe 2	pt_BR
dc.subject.keyword	DFT	pt_BR
dc.identifier.doi	https://doi.org/10.1016/j.cplett.2021.138495	pt_BR
dc.relation.publisherversion	https://www.sciencedirect.com/science/article/abs/pii/S0009261421001780	pt_BR
dc.description.abstract1	The 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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