Abstract
ABSTRACTCandidate compounds for new thermoelectric and superconducting materials, which have narrow band gap and flat bands near band edges, were exhaustively searched by the high-throughput first-principles calculation from an inorganic materials database named AtomWork. We focused on PbBi2Te4 which has the similar electronic band structure and the same crystal structure with those of a pressure-induced superconductor SnBi2Se4 explored by the same data-driven approach. The PbBi2Te4 was successfully synthesized as single crystals using a melt and slow cooling method. The core level X-ray photoelectron spectroscopy analysis revealed Pb2+, Bi3+ and Te2- valence states in PbBi2Te4. The thermoelectric properties of the PbBi2Te4 sample were measured at ambient pressure and the electrical resistance was also evaluated under high pressure using a diamond anvil cell with boron-doped diamond electrodes. The resistance decreased with increasing of the pressure, and pressure-induced superconducting transitions were discovered at 2.5 K under 10 GPa. The maximum superconducting transition temperature increased up to 8.4 K at 21.7 GPa. The data-driven approach shows promising power to accelerate the discovery of new thermoelectric and superconducting materials.
Highlights
IntroductionSupplemental data for this article can be accessed here. Sci
A data-driven approach based on high-throughput computation has recently been applied successfully to exploration of new functional materials such as battery materials, thermoelectric materials, superconductors, and so on
The candidate compounds were explored according to a guideline that is characterized by specific band structures of ‘flat band’ near the Fermi level, such as multivalley [7], pudding mold [8], and topological-type [9] structures
Summary
Supplemental data for this article can be accessed here. Sci. 19 (2018) 910 data-driven approach thorough a discovery of pressureinduced superconductivity in a compound SnBi2Se4 selected by the high-throughput screening [6] In this particular screening, the candidate compounds were explored according to a guideline that is characterized by specific band structures of ‘flat band’ near the Fermi level, such as multivalley [7], pudding mold [8], and topological-type [9] structures. It could be expected that superconductivity may appear at much lower pressure, compared with SnBi2Se4 Based on these considerations, we focused on PbBi2Te4 as a target compound because it has same crystal structure and similar band structure with the band gap narrower than ~200 meV of SnBi2Se4. The resistivity of the obtained sample was evaluated under high pressure using a diamond anvil cell (DAC) with boron-doped diamond electrodes [14,15,16,17]
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