Quantum spin Hall (QSH) insulators possess edge states that are topologically protected from backscattering. However, known QSH materials (e.g. HgTe/CdTe and InAs/GaSb quantum wells) exhibit very small energy gap and only work at low temperature, hindering their applications for room temperature devices. Based on the first-principles calculations, we predict a novel family of QSH insulators in monolayer tantalum carbide halide TaCX (X = Cl, Br, and I) with unique rectangular lattice and large direct energy gaps larger than 0.2 eV, accurately, 0.23−0.36 eV. The mechanism for 2D QSH effect in this system originates from a intrinsic d−d band inversion, different from conventional QSH systems with band inversion between s−p or p−p orbitals. Further, stain and intrinsic electric field can be used to tune the electronic structure and enhance the energy gap. TaCX nanoribbon, which has single-Dirac-cone edge states crossing the bulk band gap, exhibits a linear dispersion with a high Fermi velocity comparable to that of graphene. These 2D materials with considerable nontrivial gaps promise great application potential in the new generation of dissipationless electronics and spintronics.
@article{arxiv.1602.08783,
title = {Rectangular Tantalum Carbide Halides TaCX (X = Cl, Br, I) monolayer: Novel Large-Gap Quantum Spin Hall Insulator},
author = {Liujiang Zhou and Wujun Shi and Yan Sun and Bin Shao and Claudia Felser and Binghai Yan and Thomas Frauenheim},
journal= {arXiv preprint arXiv:1602.08783},
year = {2016}
}