Two-dimensional ferroelastic semiconductors in Nb2SiTe4 and Nb2GeTe4 with promising electronic properties
arXiv:1910.08950
Abstract
Two-dimensional crystals with coupling of ferroelasticity and attractive electronic properties offer unprecedent opportunities for achieving long-sought controllable devices. But so far, the reported proposals are mainly based on hypothetical structures. Here, using first-principles calculations, we identify single-layer Nb2ATe4 (A = Si, Ge), which could be exfoliated from their layered bulks, are promising candidates. Single-layer Nb2ATe4 are found to be dynamically, thermally and chemically stable. They possess excellent ferroelasticity with high reversible ferroelastic strain and moderate ferroelastic transition energy barrier, beneficial for practical applications. Meanwhile, they harbor outstanding anisotropic electronic properties, including anisotropic carrier mobility and optical properties. More importantly, the anisotropic properties of single-layer Nb2ATe4 can be efficiently controlled through ferroelastic switching. These appealing properties combined with the experimental feasibility render single-layer Nb2ATe4 extraordinary platforms for realizing controllable devices.
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