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

TL;DR

This study uses DFT calculations to analyze the packing energies and electronic properties of Janus-MoSSe/AlN heterostructures, revealing insights into their stability and potential for photovoltaic use.

Contribution

It provides a systematic DFT-based analysis of the stabilization energies and electronic properties of Janus-MoSSe/AlN heterostructures, highlighting the influence of chemical interfaces.

Findings

Packing energies range from -35.5 to -17.5 meV depending on interface chemistry.

SeMoS/AlN heterostructures with MoS face have the lowest packing energies.

Bandgap values are between 1.61 and 1.87 eV, suitable for photovoltaics.

Abstract

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.