Theoretical Prediction of Two-Dimensional Functionalized MXene Nitrides as Topological Insulators

Abstract

Recently, two-dimensional (2D) transition metal carbides and nitrides, namely, MXenes have attracted lots of attention for electronic and energy storage applications. Due to a large spin-orbit coupling (SOC) and the existence of a Dirac-like band at the Fermi energy, it has been theoretically proposed that some of the MXenes will be topological insulators (TIs). Up to now, all of the predicted TI MXenes belong to transition metal carbides, whose transition metal atom is W, Mo or Cr. Here, on the basis of first-principles and Z2 index calculations, we demonstrate that some of the MXene nitrides can also be TIs. We find that Ti3N2F2 is a 2D TI, whereas Zr3N2F2 is a semimetal with nontrivial band topology and can be turned into a 2D TI when the lattice is stretched. We also find that the tensile strain can convert Hf3N2F2 semiconductor into a 2D TI. Since Ti is one of the mostly used transition metal element in the synthesized MXenes, we expect that our prediction can advance the future application of MXenes as TI devices.

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Cited by in corpus (8)

• Recent advances in MXenes: from fundamentals to applications
• Insights into exfoliation possibility of MAX phases to MXenes
• Electronic structures of iMAX phases and their two-dimensional derivatives: A family of piezoelectric materials
• Exploring a novel class of Janus MXenes by first principles calculations: structural, electronic and magnetic properties of Sc2CXT, X=O, F, OH; T=C, S, N
• MSene: A new large family of two-dimensional transition metal sulfide with MXene structure
• Topological Phase Transition Induced by Image Potential States in MXenes: A Theoretical Investigation
• Functionalized Tellurene; a candidate large-gap 2D Topological Insulator
• Optical conductivity of the topologically-nontrivial MXenes, Mo${}_2$HfC${}_2$O${}_2$ and W${}_2$HfC${}_2$O${}_2$: first-principles calculation and effective model analysis