Ab initio study of optoelectronic properties of VSb2 compound

The optoelectronic properties of VSb2 compound were studied using the Full Potential Linearized Augmented Plane Wave (FP-LAPW) method, in accordance with the Density Functional Theory (DFT). Thus, this study calculated the total (TDOS) and partial (PDOS) density of states by the Engel-Vosko Generalized Gradient Approximation (EV-GGA) implemented in the Wien2k code. From the calculations, the material possesses a metallic character. Furthermore, the calculation involves the energy range between 0 eV and 14 eV, the optical spectra including the real and imaginary part of the dielectric function, the refractive index, the extinction coefficient, the optical conductivity, the absorption coefficient, the reflectivity and the loss function, considering both intra- and inter-band transitions. The optoelectronic properties study of VSb2 intermetallic compound is important because this material is likely to be used as a diffusion barrier, as an electrode or in photovoltaic cells after doping or association with other materials. The results of the electronic properties show the main contribution of the V-3d states in the DOS. Similarly, the total density of states at Fermi energy N (EF) is 6.4 States/eV and an electron specific heat coefficient γ is 15.1 mJ.mol-1.K-2. As for the optical properties, the VSb2 is found to has a strong absorbance in the ultraviolet region and high reflectance in the infrared domain. This work is original because, according to the literature, even if this material has already been synthesized, no experimental or theoretical calculation of the optical properties has been made until now.