Titre:	Electronic and structural properties of Janus MoSSe/MoX2 (X = S,Se) in-plane heterojunctions : a DFT study
Auteur(s):	Santos, Ramiro Marcelo dos Cunha, Wiliam Ferreira da Giozza, William F. Sousa Júnior, Rafael Timóteo de Roncaratti, Luiz F. Ribeiro Júnior, Luiz Antônio
Assunto::	Janus TMDs Heterojunções MoS2 MoSe 2 DFT
Date de publication:	16-mai-2021
Editeur:	Elsevier B.V.
Référence bibliographique:	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.
Abstract:	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.
DOI:	https://doi.org/10.1016/j.cplett.2021.138495
metadata.dc.relation.publisherversion:	https://www.sciencedirect.com/science/article/abs/pii/S0009261421001780
Collection(s) :	Artigos publicados em periódicos e afins

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