Harnessing the Potential of 2D Ti3C2 MXene: A First-Principles Study on Structural, Electronic, Optical, and Mechanical Properties

Abstract

In this study, we employ first-principles density functional theory (DFT) calculations using the CASTEP framework to investigate the structural, electronic, mechanical, and optical properties of the two-dimensional (2D) Ti3C2 MXene material. The optimized structure reveals a hexagonal P63/mmc (194) symmetry, confirming its stability. As a promising 2D nanomaterial, MXene is widely explored for energy storage applications. Our computed lattice parameters at zero pressure show strong agreement with previous experimental and theoretical findings. The negative cohesive energy further validates the thermodynamic stability and experimental feasibility of Ti3C2 MXene. Electronic structure analysis, including band structure and density of states (DOS), confirms its metallic nature. The optical properties, particularly the reflectivity spectrum, reveal a maximum reflectivity at 0.49 eV, further supporting its metallic behavior. Additionally, mechanical property calculations suggest that Ti3C2 MXene exhibits ductile behavior depending on specific mechanical indicators. These findings provide valuable insights into the potential applications of Ti3C2 in electronic and optoelectronic devices.