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

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arxiv 2008.05675 v1 pith:GKWR7I5G submitted 2020-08-13 cond-mat.mtrl-sci cond-mat.mes-hall

Ramiro M. dos Santos , Marcelo L. Pereira Junior , Luiz F. Roncaratti Junior , Luiz A. Ribeiro Junior This is my paper · ORCID
classification cond-mat.mtrl-scicond-mat.mes-hall
keywords packingenergiesheterostructuresjanus-mossestabilizationwerealuminum-nitrideapplications
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The packing mechanisms between Janus-MoSSe and Aluminum-Nitride (AlN) sheets were systematically investigated by using Density Function Theory calculations. Results show that the stabilization (packing) energies vary from -35.5 up to -17.5 meV depending on the chemical species involved in the interface. The packing energies were obtained using the improved Lennard-Jones (ILJ) potential. The SeMoS/AlN heterostructures, when the MoS face is interacting with the AlN sheet, presented the lowest packing energies due to the sulfur's higher degree of reactivity. Importantly, the calculated bandgap values ranged within the interval 1.61-1.87 eV, which can be interesting for photovoltaic applications.

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