First-Principles Prediction of Superconductivity in High-Buckled Two-Dimensional Tin First-Principles Prediction of Superconductivity in High-Buckled Two-Dimensional Tin AITranslate

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DOI：https://doi.org/10.1021/acsaelm.2c00208

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Two-dimensional (2D) superconductors exhibit a variety of fascinating phenomena such as the Kosterlitz–Thouless–Berezinskii transition, electron quantum confinement effect, charge density wave, and topologically non-trivial band. Until now, the superconductivity of a classical elemental 2D system of tin has not yet been confirmed. Herein, using the microscopic theory of Bardeen, Cooper, and Schrieffer (BCS) and density functional theory calculations, we meticulously study the electron–phonon coupling, electronic structures, and phase transition of low-buckled (LB) stanene and high-buckled (HB) 2D tin. We demonstrate that the HB 2D tin exhibits remarkable multi-gap electron–phonon coupling superconductivity with critical temperatures approximating those of the conventional bulk tin and few-layer LB stanene. Our results clearly show the strain-induced transitions of the orbital occupation, band structure, and superconductivity from LB to HB structures. Our discovery of HB 2D tin as an excellent 2D superconductor should stimulate the experimental synthesis and characterization of its superconducting properties.