ArticleRSC advances2025
A computational insight of the physical properties of MoSX (X= Cl, Br, I) for green energy applications.
Article in RSC advances, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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6 authors.
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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 (
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