First Principle Study of Structural, Electronic, Mechanical and Optical Properties of Bulk Niobium Dichalcogenide NbX2 (X=S, SE) within a Visible Phonon Energy Range

Abstract

An intensive study on structural, electronic mechanical and optical properties of bulk Niobium Dichalcogenides NbX2 (X=S, Se) was carried out using the first principle. The structural parameters such as Equilibrium Lattice Parameters, Volume, Bulk Modulus, and FirstDerivative Modulus were calculated to determine if the materials are energetically stable. Elastic constants were further obtained from which mechanical properties i.e. bulk, Young's and shear moduli and consequently Poisson's ratio were obtained. Based on the well-known Born stability conditions Bulk-NbS2 is most likely mechanically anisotropic ductile material. While Bulk-NbSe2 for the predicted B/G ratio in all three methods is less than a critical value of 1.75, hence this shows that NbSe2 is a brittle material exploring its electronic and optical properties whose motivation was to find out the most stable phase and ascertain if these materials could be used in various fields that suit their mechanical and optical properties. Furthermore, from the calculated optical spectra, plasma frequencies were analyzed which indicated the possibility of applying the material in plasmonic-related fields.

Keywords

• niobium dichalcogenides
• density functional theory plus hubbard (dft+u)
• dependent density functional theory (tddft)
• electronic and optical properties