Physical properties of W2GaX (X=C, N, and F) based novel MAX phases; potential materials for applications in advanced electronic and optical devices

Abstract

This study examines the electronic and optical characteristics of W2GaX (X = C, N, and F) MAX phases using first-principles approach. The cohesive energies of W2GaC, W2GaN, and W2GaF are determined as 7.31, 6.40, and 5.05 eV, respectively, demonstrating excellent agreement with existing literature and confirming their stability. The W-d, Ga-s, and X-p states are symmetrically dispersed across the spin-polarized electronic structures, resulting in a nonmagnetic metallic behavior of W2GaX. Due to their metallic behavior, they reflect more than 60 % of infrared and up to 50 % of visible light. These compounds demonstrate considerable absorption of infrared, visible, and ultraviolet (UV) light, with absorption coefficients of approximately ∼104 cm−1, ∼105 cm−1, and ∼106 cm−1, respectively. The refractive indices of W2GaX MAX phases remain greater than one for incident light energies below 10 eV. Additionally, W2GaC shows the highest optical conductivity among the investigated compounds when exposed to light, making it a promising material for various conduction applications. Our present study sheds light on the optical and electronic properties of W2GaX MAX phases and highlights their potential for applications in advanced electronic and optical devices.