Majorana Zero Modes and Topological Nature in Bi2Ta3S6-family Superconductors
arXiv:2601.11175 · doi:10.1103/nnrq-z3gd
Abstract
In this work, we report that Bi2Ta3S6-family superconductors exhibit nontrivial band topology. They possess a natural quantum-well structure consisting of alternating stacks of TaS2 and honeycomb Bi layers, which contribute superconducting and topological properties, respectively. Symmetry-based indicators reveal that the topological nature arises entirely from the Bi layers, which belong to a quantum spin Hall phase characterized by a model on a honeycomb lattice. The topological zigzag (ZZ) and armchair (AC) edge states are obtained. Using VASP2KP, the in-plane factors of these topological edge states are computed from the ab initio calculations: and . The strong anisotropy of the edge-state factors allows us to explore Majorana zero modes in the Bi monolayer on a superconductor, which can be obtained by exfoliation or molecular beam epitaxy. The relaxed structures of the Bi2Ta3Se6, Bi2Nb3S6 and Bi2Nb3Se6 are obtained. Their superconducting transition temperature are estimated based on the electron-phonon coupling and the McMillan formula. Furthermore, using the experimental superconducting gap and the computed factors, we obtain the phase diagram, which shows that the in-plane field can generate corner Majorana zero modes in the Bi monolayer of the superconductor Bi2Ta3S6. A similar paradigm also applies to the Bi2Ta3S6 bulk with the emergence of Majorana hinge states. These natural quantum-well superconductors therefore offer ideal platforms for exploring topological superconductivity and Majorana zero modes.
arXiv comment5 pages, 5 figures
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