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

Highlights: • The packing mechanism of MoSSe/AlN sheets is revealed. • Packing energies pointed for good thermodynamical stability for the complexes. • The calculated bandgap values are interesting for photovoltaic applications. 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.