LAUSR

Abstract Structural parameters, electronic band structure, optical spectra and thermal properties of hexagonal MoX2 (X = Te, Se and S) compound materials are investigated. The computations are performed using density-functional calculations within the generalized gradient approximation. All features of interest are examined with emphasis on their dependence on pressure and temperature. Our results are generally accordant with those available in the literature. Other case, they are predictions. MoS2 is found to exhibit the highest stiffness among the other materials being studied here. An inspection of the band structure indicated that all materials under load are indirect-band-gap semiconductors. The optical spectra show an anisotropic character between x and z directions. At zero pressure and a temperature of 300 K, our computation yields values of CV of about 70.48, 70.47 and 70.48 J mol−1 K−1 for MoTe2, MoSe2 and MoS2 compounds, respectively.