Topological phases in the ordered double transition metal carbide MXenes (W2M2C3T2, M = Nb, Ta, or V; T = O or F)

Abstract

Two-dimensional MXenes continue to gain prominence in research due to their diverse possibilities in chemical composition and surface functionals which could lead to a variety of applications. Here, we investigate the ordered double transition metal MXenes (W₂M₂C₃T₂, M = Nb, Ta, or V; T = O or F) using first-principles calculations. We predict four MXenes, (W₂Ta₂C₃O₂, W₂Nb₂C₃O₂, W₂V₂C₃O₂, and W₂V₂C₃F₂ to exhibit nontrivial topological phases. Orbital analysis shows that the d orbitals of W and M atoms are the main contributors in the low energy physics of W₂M₂C₃T₂. The results of the study provides potential candidates of topological materials for experimental realization and spintronics application.