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.

References in corpus (13)

• Quantum Spin Hall Effect and Topological Phase Transition in HgTe Quantum Wells
• Quantum Spin Hall Insulator State in HgTe Quantum Wells
• Superconducting proximity effect and Majorana fermions at the surface of a topological insulator
• Topological Insulators with Inversion Symmetry
• Quantum Spin Hall Effect and Topological Field Effect Transistor in Two-Dimensional Transition Metal Dichalcogenides
• Weyl semimetal phase in non-centrosymmetric transition metal monophosphides
• Spin-orbit gap of graphene: First-principles calculations
• Topological Node-Line Semimetal in Three Dimensional Graphene Networks
• On the $Z_2$ classification of Quantum Spin Hall Models
• Topological insulators in ordered double transition metals M${}_2^{\prime }$M$"$C${}_2$ (M${}^{\prime }$= Mo, W; M$"$= Ti, Zr, Hf) MXenes
• Large-Gap Quantum Spin Hall Insulator in single layer bismuth monobromide Bi${}_4$Br${}_4$
• Exploration and prediction of topological electronic materials based on first-principles calculations
• Quantum Spin Hall Effect in 2D Transition Metal Dichalcogenide Haeckelites