Theoretical prediction of two-dimensional functionalized MXene nitrides as topological insulators
Theoretical prediction of two-dimensional functionalized MXene nitrides as topological insulators
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DOI：
10.1103/physrevb.96.195414
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发表时间：
2017-08
影响因子：
3.7
通讯作者：
Yunye Liang;M. Khazaei;A. Ranjbar;M. Arai;S. Yunoki;Y. Kawazoe;H. Weng;Z. Fang
中科院分区：
文献类型：
--
作者：
Yunye Liang;M. Khazaei;A. Ranjbar;M. Arai;S. Yunoki;Y. Kawazoe;H. Weng;Z. Fang
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 ${\mathbb{Z}}_{2}$ index calculations, we demonstrate that some of the MXene nitrides can also be TIs. We find that ${\mathrm{Ti}}_{3}{\mathrm{N}}_{2}{\mathrm{F}}_{2}$ is a 2D TI, whereas ${\mathrm{Zr}}_{3}{\mathrm{N}}_{2}{\mathrm{F}}_{2}$ 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 ${\mathrm{Hf}}_{3}{\mathrm{N}}_{2}{\mathrm{F}}_{2}$ 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.
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 ${\mathbb{Z}}_{2}$ index calculations, we demonstrate that some of the MXene nitrides can also be TIs. We find that ${\mathrm{Ti}}_{3}{\mathrm{N}}_{2}{\mathrm{F}}_{2}$ is a 2D TI, whereas ${\mathrm{Zr}}_{3}{\mathrm{N}}_{2}{\mathrm{F}}_{2}$ 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 ${\mathrm{Hf}}_{3}{\mathrm{N}}_{2}{\mathrm{F}}_{2}$ 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.