Superconductivity and band topology in the double-layer honeycomb structure compounds
Phys. Rev. B 112, 224512 – Published 15 December, 2025
DOI: https://doi.org/10.1103/s41m-ynq1
Abstract
Double-layer honeycomb (DLHC) materials exhibit tunable electronic properties and enhanced stability over single-layer/bulk honeycomb forms, but existing experimental research has predominantly focused on semiconducting systems, while theoretical studies on superconductivity remain sparse. Through first-principles calculations, we identified three stable metallic DLHC superconductors: , and , with superconducting transition temperature of 18.3, 6.8, and 4.8 K, respectively. Additionally, anisotropic Migdal-Eliashberg theory predicts that is a single-gap superconductor with a of 27.2 K. The element-dependent electronic characteristics and superconductivity of them are studied. It is revealed that exhibits mixed ionic-covalent bonding, with superconductivity originating from the coupling between -orbital electrons and atomic vibrations of both P and C, highlighting P-C synergy. Conversely, and , which contain the transition metal elements Ta and W, display ionic character, where superconductivity is governed by the coupling between orbitals electrons and vibration modes of metal atoms. These comparative results reveal element-specific orbital mechanisms in quantum materials. Additionally, all compounds exhibit nontrivial band topology, providing a tunable platform that may host topological superconductivity.