The Electronic, Optical, and Mechanical Properties of Quasi-One-Dimensional Molybdenum Sesquisulfide Mo2S3: A Density Functional Theory Study

Abstract

In this work, a study on structural, electronic, optical, and mechanical properties of monoclinic-type Mo2S3 (space group P21/M) has been examined. Optimized lattice constants of [Formula: see text][Formula: see text]Å, [Formula: see text][Formula: see text]Å, [Formula: see text][Formula: see text]Å and bond angles of [Formula: see text], [Formula: see text] have been calculated, and it appears that they are in close match to other theoretical and experimental data. Our bandstructure and density of states confirm the metallic properties of the molybdenum sesquisulfide, which also agrees well with other theoretical data. Importantly, the electron orbitals found in conduction (valence) bands can provide an explanation of covalent Mo–Mo (Mo–S) bonding inside the Mo2S3 lattice. For optical properties, a high absorption coefficient of [Formula: see text] has been obtained, suitable for applications within the vacuum ultraviolet (VUV) range. Our high reflectivity calculation suggests the use of metallic coating on other materials to reflect light. For mechanical properties, our elastic data also confirm the material’s stability mechanically, identifying it as covalent, anisotropic, and brittle. The micro-machinability parameter calculated further suggests that such material could be used as lubricants or oils for applications in mechanical engineering.