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

Abstract

We present a comprehensive study on the structural, electronic, and optical properties of VxAl1−xN ternary alloys using first-principles calculations. Our investigations employ the full-potential linearized augmented-plane-wave (FP-LAPW) method within the density functional theory (DFT) framework. The impact of varying vanadium composition (x = 0, 0.25, 0.5, 0.75, 1) on the structural, electronic, and optical characteristics of wurtzite VxAl1−xN alloys is examined in detail. Our findings reveal a distinct nonlinear relationship between the lattice constant, bulk modulus, and the concentration of vanadium (x) in the VxAl1−xN alloys. An analysis of the electronic band structures and densities of states reveals a metallic behavior in the VxAl1−xN alloys, primarily driven by the V-d states near the Fermi energy. These results shed light on the electronic properties of the alloys, contributing to a deeper understanding of their potential for various applications. Furthermore, we calculate various optical properties, including the real and imaginary dielectric functions, refractive index, energy loss spectrum, and reflectivity. The obtained optical functions provide valuable insights into the optical behavior of the VxAl1−xN alloys. The results contribute to the fundamental knowledge of these materials and their potential applications in various fields.