First-principles investigation of optical properties of AlFe(2-x)MxB2 (x= 0–1), (M= Cr, V) intermetallic compounds

• Published in: Computational Condensed Matter 2022-09, Vol.32, p.e00731, Article e00731
• Main Authors: Atalay, Ahmet Sefa, Derin, Bora, Khanghah, Marefat Feizi
• Format: Article
• Language: English
• Subjects: Crystal structure; Density functional theory (DFT); Electronic structure; Fe-Al-B intermetallic; First-principles calculation; Optical properties
• ISSN: 2352-2143; 2352-2143
• DOI: 10.1016/j.cocom.2022.e00731

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)MxB2 (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.