Two Pressure-induced Superconducting Transitions in SnBi$_2$Se$_4$ Explored by Data-driven Materials Search: New Approach to Develop Novel Functional Materials Including Thermoelectric and Superconducting Materials

Abstract

Candidates for new thermoelectric and superconducting materials, which have narrow band gap and flat bands near band edges, were searched by the high-throughput first-principles calculation from an inorganic materials database. The synthesized SnBi$_2$Se$_4$ among the target compounds showed a narrow band gap of 354 meV, and a thermal conductivity of 1 W/Km at ambient pressure. The sample SnBi$_2$Se$_4$ showed a metal-insulator transition at 11.1 GPa, as predicted by a theoretical estimation. Furthermore, the two pressure-induced superconducting transitions were discovered at under 20.2 GPa and 47.3 GPa. The data-driven search is a promising approach to discover new functional materials.