Predicting the Energetic Stabilization of Janus-MoSSe/AlN Heterostructures: A DFT Study

Resumo

Keywords: Janus-MoSSe Aluminum-nitride Interaction energy Van der Waals Heterojunctions 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. 1.

CHEMICAL PHYSICS LETTERS, 2021 · Fator de impacto 2,9.

DOI 10.1016/j.cplett.2021.138465