Structural, Electronic, and Optical Properties of Wurtzite VxAl1-xN Alloys: A First-Principles Study

Abstract

[EN] We present a comprehensive study of the structural, electronic and optical properties of VxAl1-xN ternary alloys using first-principles calculations. The full-potential linearized augmented plane-wave (FP-LAPW) method within the framework of density functional theory (DFT) is employed. The effect of vanadium composition (x = 0, 0.25, 0.50, 0.75, 1.00) on the structural, electronic and optical properties of wurtzite VxAl1-xN alloys is examined in detail. Our results show a clear nonlinear dependence of the lattice constant and bulk modulus on the vanadium concentration. Analysis of the electronic band structures and densities of states reveals metallic behavior in the VxAl1-xN alloys, primarily driven by V d-states near the Fermi level. Furthermore, we calculate several optical properties, including the real and imaginary parts of the dielectric function, the refractive index, the energy-loss spectrum and the reflectivity. These optical functions provide valuable insight into the optical response of the alloys and contribute to the fundamental understanding of VxAl1-xN as a material system with potential for diverse technological applications.