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Robust large-gap topological insulator phase in transition-metal chalcogenide ZrTe4Se
oleh: Xing Wang, Wenhui Wan, Yanfeng Ge, Yong Liu
Format: | Article |
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Diterbitkan: | IOP Publishing 2021-01-01 |
Deskripsi
Based on density functional theory, we investigate the electronic properties of bulk and single-layer ZrTe _4 Se. The band structure of bulk ZrTe _4 Se can produce a semimetal-to-topological insulator (TI) phase transition under uniaxial strain. The maximum global band gap is 0.189 eV at the 7% tensile strain. Meanwhile, the Z _2 invariants (0; 110) demonstrate conclusively it is a weak topological insulator. The two Dirac cones for the (001) surface further confirm the nontrivial topological nature. The single-layer ZrTe _4 Se is a quantum spin Hall insulator with a band gap 86.4 meV and Z _2 = 1, the nontrivial metallic edge states further confirm the nontrivial topological nature. The maximum global band gap is 0.211 eV at 8% uniaxial tensile strain along the [100] direction. When the compressive strain is more than 1%, the band structure of single-layer ZrTe _4 Se produces a TI-to-semimetal transition. These theoretical analysis may provide a method for searching large band gap TIs and platform for topological nanoelectronic device applications.