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dc.contributor.authorSantos, Ramiro Marcelo dos-
dc.contributor.authorPereira Júnior, Marcelo Lopes-
dc.contributor.authorRoncaratti, Luiz F.-
dc.contributor.authorRibeiro Júnior, Luiz Antônio-
dc.date.accessioned2021-06-07T21:23:11Z-
dc.date.available2021-06-07T21:23:11Z-
dc.date.issued2021-
dc.identifier.citationSANTOS, 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.urihttps://repositorio.unb.br/handle/10482/41112-
dc.language.isoInglêspt_BR
dc.publisherElsevier B.V.pt_BR
dc.rightsAcesso Restritopt_BR
dc.titlePredicting the energetic stabilization of Janus-MoSSe/AlN heterostructures : a DFT studypt_BR
dc.typeArtigopt_BR
dc.subject.keywordJanus-MoSSept_BR
dc.subject.keywordNitreto de alumíniopt_BR
dc.subject.keywordEnergia de interaçãopt_BR
dc.subject.keywordHeterojunções de Van der Waalspt_BR
dc.identifier.doihttps://doi.org/10.1016/j.cplett.2021.138465pt_BR
dc.relation.publisherversionhttps://www.sciencedirect.com/science/article/abs/pii/S0009261421001482pt_BR
dc.description.abstract1The 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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