Title:	Predicting the energetic stabilization of Janus-MoSSe/AlN heterostructures : a DFT study
Authors:	Santos, Ramiro Marcelo dos Pereira Júnior, Marcelo Lopes Roncaratti, Luiz F. Ribeiro Júnior, Luiz Antônio
Assunto::	Janus-MoSSe Nitreto de alumínio Energia de interação Heterojunções de Van der Waals
Issue Date:	2021
Publisher:	Elsevier B.V.
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.
Abstract:	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.
DOI:	https://doi.org/10.1016/j.cplett.2021.138465
metadata.dc.relation.publisherversion:	https://www.sciencedirect.com/science/article/abs/pii/S0009261421001482
Appears in Collections:	Artigos publicados em periódicos e afins

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