Predicting the energetic stabilization of Janus-MoSSe/AlN heterostructures : a DFT study

Santos, Ramiro Marcelo dos; Pereira Júnior, Marcelo Lopes; Roncaratti, Luiz F.; Ribeiro Júnior, Luiz Antônio

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Campo DC	Valor	Idioma
dc.contributor.author	Santos, Ramiro Marcelo dos	-
dc.contributor.author	Pereira Júnior, Marcelo Lopes	-
dc.contributor.author	Roncaratti, Luiz F.	-
dc.contributor.author	Ribeiro Júnior, Luiz Antônio	-
dc.date.accessioned	2021-06-07T21:23:11Z	-
dc.date.available	2021-06-07T21:23:11Z	-
dc.date.issued	2021	-
dc.identifier.citation	SANTOS, Ramiro M. dos et al. Predicting the energetic stabilization of Janus-MoSSe/AlN heterostructures: a DFT study. Chemical Physics Letters, v. 771, 138465, 2021. DOI: https://doi.org/10.1016/j.cplett.2021.138465.	pt_BR
dc.identifier.uri	https://repositorio.unb.br/handle/10482/41112	-
dc.language.iso	Inglês	pt_BR
dc.publisher	Elsevier B.V.	pt_BR
dc.rights	Acesso Restrito	pt_BR
dc.title	Predicting the energetic stabilization of Janus-MoSSe/AlN heterostructures : a DFT study	pt_BR
dc.type	Artigo	pt_BR
dc.subject.keyword	Janus-MoSSe	pt_BR
dc.subject.keyword	Nitreto de alumínio	pt_BR
dc.subject.keyword	Energia de interação	pt_BR
dc.subject.keyword	Heterojunções de Van der Waals	pt_BR
dc.identifier.doi	https://doi.org/10.1016/j.cplett.2021.138465	pt_BR
dc.relation.publisherversion	https://www.sciencedirect.com/science/article/abs/pii/S0009261421001482	pt_BR
dc.description.abstract1	The interaction mechanisms between Janus-MoSSe (MoSSe) and Aluminum-Nitride (AlN) sheets were systematically investigated by using Density Function Theory (DFT) calculations. Our computational protocol was based on performing single-point DFT calculations on AlN/MoSSe Van der Waals heterojunctions as a function of the distance between these two materials. Results show that the interaction energies vary from −35.5 up to −17.5 meV depending on the distance between the materials and the chemical species involved in the interface. The MoSSe/AlN heterojunctions, when the MoS face is interacting with the AlN sheet, presented the lowest interaction energies due to the sulfur’s higher degree of reactivity.	pt_BR
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