First-principles investigation of optical properties of AlFe_(2-x)M_xB₂ (x= 0–1), (M= Cr, V) intermetallic compounds

Transition-metal borides have garnered considerable attention due to their remarkable properties such as high melting temperature, hardness, good thermal and electrical conductivity, etc. In the past decade, MAB phase AlFe₂B₂ based compounds have also been at the center of attention owing to their magnetocaloric effects. In this study, intermetallic compounds with AlFe_(2-x)M_xB₂ (x = 0.25, 0.5 and 1), (M = Cr, V) formula in which AlFe₂B₂ is the base material crystalize in an orthorhombic structure with space group Cmmm (No.65), and then the effects of a fourth alloying element, at ratios of 12.5%, 25% and 50%, are calculated using first-principles calculations based on DFT. After the calculations, using the GGA-PBE functional, examination of the electronic (e.g. total and partial density of states) and a comprehensive optical properties (e.g. dielectric function, reflectivity, absorption, refractive index, conductivity, as well as loss function) of the base material and its doped alloys, with Cr and V as the photon energy, has been carried out. Finally, the capability and potential role of the above mentioned compounds in photovoltaics and photoconductivity applications in the solar radiation range are evaluated.