Unlocking Ta₂C MXene through first principle study: How vacuum thickness shapes its electronic, optical and thermodynamic marvels

Abstract

This article presents a comprehensive and innovative investigation into the influence of vacuum thickness on the electronic, optical, and thermodynamic properties of two-dimensional (2D) Ta₂C MXene using advanced first-principles simulations. As MXenes emerge as front-runners in various high-impact industrial applications, understanding the nuances of their properties is paramount. Our findings reveal that vacuum thickness significantly affects the electronic characteristics of Ta₂C MXene. Additionally, our detailed analysis of optical properties including dielectric function, reflectivity, refractive index, and extinction coefficient demonstrates a consistent enhancement in these parameters with increasing vacuum thickness, underscoring the tunability of Ta₂C MXene for specific optical applications. Furthermore, variations in vacuum thickness leads to significant changes in thermodynamic properties under different temperature conditions. This research not only deepens our understanding of Ta₂C MXene but also provides pivotal insights for the development of next-generation technologies, solidifying the role of vacuum engineering in optimizing MXene-based materials for energy storage devices.