Theoretical study of physical properties of nanolaminated borides MAlB (M=Cr, Mo, W)

Abstract

In this study, we have conducted a thorough investigation into the influence of the atomic radius of transition metals on the structural, electronic, and optical properties of nanolaminated borides MAlB ([Formula: see text], Mo, W) using first principles calculation. The validity and dependability of our calculation parameters are confirmed and compared with other available data sets. The calculated elastic constants reveal stronger resistance to deformation along the c direction as compared to the a- and b-directions. The mechanical properties of these borides increased in tandem with the atomic radius of transition metal. The chemical bonding within the borides is a mix of metallic and covalent bonds. Interestingly, there is a decrease in the boride metallicity concurrent with an increase in the atomic radius of the transition metal. Optical property analysis shows promise for these borides as absorbent materials. Furthermore, there is a correlation between the increase in the atomic nucleus of the transition metal and the increase in the maximum absorption coefficient.