Probing the structural and electronic properties of MAX phases and their corresponding MXenes using first-principles calculations

Abstract This study delves into the theoretical exploration of the structural and electronic characteristics of 2D monolayer MXenes (M n + 1 X n ) by the elimination of Al layers from their corresponding MAX-phases, M n + 1 AX n ( n = 1–3), through meticulous first-principles calculations. The study encompasses structural optimization and the determination of key ground state properties, including equilibrium lattice constants, energy ( E 0 ), and volume ( V 0 ) of both MXenes and their corresponding MAX phases. Consequently, we investigated the comparative study of the electronic properties of M n + 1 AlC n (M = Ti, V, or Cr) ( n = 1–3) and their MXenes for the first time by calculating the Bader charge analysis (MAX phase only) and the density of states (DOS). The analysis extends to the density of states and Bader charge assessments, facilitating a comprehensive comparison. Remarkably, the MXene monolayer showcases an elevated density of states at the Fermi level compared to its MAX phase counterpart. This disparity stems from the redistribution of 3d electrons near the Fermi level following the removal of Al layers, consequently enhancing electronic conductivity. Cohesive energy and formation energy calculations affirm the structural stability of these compounds. Furthermore, our computed values are meticulously cross-referenced with existing experimental and theoretical data, stimulating the reliability and significance of our findings.