First-principles exploration of layer-dependent physical properties in vanadium-based MXene

Abstract

MXene are a new class of materials that have gained great attention due to their potential as multifunctional materials for a variety of advanced technological applications. The density functional theory was utilized to investigate the effect of layer-dependent physical properties of V-based MXenes. Therefore, first principle calculation was conducted to examine the effect of atomic layers on the structure stability, electronic, optical and thermodynamic properties of investigated compounds. The findings indicate that the atomic layers significantly affect structural stability. The electronic properties reveal that V-based MXenes are metallic in nature, as increase the atomic layers the total density of states at fermi level increases. The optical properties of different atomic layers were calculated, and the results showed that increasing the number of layers leads to an increase in optical properties. Furthermore, the thermodynamic properties of V-based MXenes such as bulk modulus, Debye temperature, heat capacity, entropy and Gibbs free energy with different atomic layers were calculated through Gibbs2 code. An increase in the number of atomic layers leads to significant changes in the physical properties, enhancing their suitability for optoelectronic and energy storage applications. The study of V-based MXenes in this work offers valuable insights for the advancement of cutting-edge technologies.