A computational insight of the physical properties of MoSX (X= Cl, Br, I) for green energy applications

Abstract

We employed first-principles DFT calculations to investigate the structural, optoelectronic, and thermoelectric properties of halide-based MoSX (X = Cl, Br, I) materials. We observed that these materials exhibit an energetically stable nature due to lower formation energies. MoSX (X = Cl, Br, I) possess a semiconducting behavior with bandgaps ranging from 1.24 eV to 1.38 eV. Notably, MoSCl and MoSBr show a direct bandgap, which is advantageous for optoelectronic devices such as light-emitting diodes and solar cells. Moreover, the calculated figure of merit (ZT) values highlight the suitability of MoSX (X = Cl, Br, I) for thermoelectric applications. These findings establish a theoretical foundation for experimentalists to pursue applications in solar energy generation and thermal energy management.