Theoretical prediction of two-dimensional functionalized MXene nitrides as topological insulators

Yunye Liang, Mohammad Khazaei, Ahmad Ranjbar, Masao Arai, Seiji Yunoki, Yoshiyuki Kawazoe, Hongming Weng, Zhong Fang

Research output: Contribution to journalArticlepeer-review

77 Citations (Scopus)


Recently, two-dimensional (2D) transition-metal carbides and nitrides, namely, MXenes have attracted a lot of attention for electronic and energy storage applications. Due to a large spin-orbit coupling 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 most used transition-metal elements in the synthesized MXenes, we expect that our prediction can advance the future application of MXenes as TI devices.

Original languageEnglish
Article number195414
JournalPhysical Review B
Issue number19
Publication statusPublished - 2017 Nov 8


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