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

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorSantos, Ramiro M. dos-
Autor(es): dc.creatorPereira Júnior, Marcelo Lopes-
Autor(es): dc.creatorRoncaratti, Luiz F.-
Autor(es): dc.creatorRibeiro Júnior, Luiz Antônio-
Data de aceite: dc.date.accessioned2021-10-14T18:12:47Z-
Data de disponibilização: dc.date.available2021-10-14T18:12:47Z-
Data de envio: dc.date.issued2021-06-07-
Data de envio: dc.date.issued2021-06-07-
Data de envio: dc.date.issued2020-
Fonte completa do material: dc.identifierhttps://repositorio.unb.br/handle/10482/41112-
Fonte completa do material: dc.identifierhttps://doi.org/10.1016/j.cplett.2021.138465-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/626163-
Descrição: dc.descriptionThe 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.-
Publicador: dc.publisherElsevier B.V.-
Relação: dc.relationhttps://www.sciencedirect.com/science/article/abs/pii/S0009261421001482-
Direitos: dc.rightsAcesso Restrito-
Palavras-chave: dc.subjectJanus-MoSSe-
Palavras-chave: dc.subjectNitreto de alumínio-
Palavras-chave: dc.subjectEnergia de interação-
Palavras-chave: dc.subjectHeterojunções de Van der Waals-
Título: dc.titlePredicting the energetic stabilization of Janus-MoSSe/AlN heterostructures : a DFT study-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional – UNB

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