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A new kind of 2D topological insulators BiCN with a giant gap and its substrate effects

机译:一种新型的间隙巨大的二维拓扑绝缘子BiCN及其衬底效应

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摘要

Based on DFT calculation, we predict that BiCN, i.e., bilayer Bi films passivated with -CN group, is a novel 2D Bi-based material with highly thermodynamic stability, and demonstrate that it is also a new kind of 2D TI with a giant SOC gap (~1 eV) by direct calculation of the topological invariant Z2 and obvious exhibition of the helical edge states. Monolayer h-BN and MoS2 are identified as good candidate substrates for supporting the nontrivial topological insulating phase of the 2D TI films, since the two substrates can stabilize and weakly interact with BiCN via van der Waals interaction and thus hardly affect the electronic properties, especially the band topology. The topological properties are robust against the strain and electric field. This may provide a promising platform for realization of novel topological phases.
机译:基于DFT计算,我们预测BiCN(即被-CN基钝化的双层Bi膜)是一种具有高热力学稳定性的新型2D Bi基材料,并证明它也是一种具有巨大SOC的新型2D TI通过直接计算拓扑不变量Z2和明显显示出螺旋边缘状态,可以得出间隙(〜1 eV)。单层h-BN和MoS2被认为是支持2D TI薄膜非平凡拓扑绝缘相的良好候选衬底,因为这两个衬底可以通过范德华相互作用稳定且与BiCN相互作用较弱,因此几乎不影响电子性能,特别是频段拓扑。拓扑特性对应变和电场具有鲁棒性。这可能为实现新的拓扑阶段提供有希望的平台。

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