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

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 Added by Yunye Liang
 Publication date 2017
  fields Physics
and research's language is English




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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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Two-dimensional (2D) topological insulator (TI) have been recognized as a new class of quantum state of matter. They are distinguished from normal 2D insulators with their nontrivial band-structure topology identified by the $Z_2$ number as protected by time-reversal symmetry (TRS). 2D TIs have intriguing spin-velocity locked conducting edge states and insulating properties in the bulk. In the edge states, the electrons with opposite spins propagate in opposite directions and the backscattering is fully prohibited when the TRS is conserved. This leads to quantized dissipationless two-lane highway for charge and spin transportation and promises potential applications. Up to now, only very few 2D systems have been discovered to possess this property. The lack of suitable material obstructs the further study and application. Here, by using first-principles calculations, we propose that the functionalized MXene with oxygen, M$_2$CO$_2$ (M=W, Mo and Cr), are 2D TIs with the largest gap of 0.194 eV in W case. They are dynamically stable and natively antioxidant. Most importantly, they are very likely to be easily synthesized by recent developed selective chemical etching of transition-metal carbides (MAX phase). This will pave the way to tremendous applications of 2D TIs, such as ideal conducting wire, multifunctional spintronic device, and the realization of topological superconductivity and Majorana modes for quantum computing.
Topological states of matter have attracted a lot of attention due to their many intriguing transport properties. In particular, two-dimensional topological insulators (2D TI) possess gapless counter propagating conducting edge channels, with opposite spin, that are topologically protected from backscattering. Two basic features are supposed to confirm the existence of the ballistic edge channels in the submicrometer limit: the 4-terminal conductance is expected to be quantized at the universal value $2e^{2}/h$, and a nonlocal signal should appear due to a net current along the sample edge, carried by the helical states. On the other hand for longer channels the conductance has been found to deviate from the quantized value. This article reviewer the experimental and theoretical work related to the transport in two-dimensional topological insulators (2D-TI), based on HgTe quantum wells in zero magnetic field. We provide an overview of the basic mechanisms predicting a deviation from the quantized transport due to backscattering (accompanied by spin-flips) between the helical channels. We discuss the details of the model, which takes into account the edge and bulk contribution to the total current and reproduces the experimental results.
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