Superconductivity and phase transitions in Kagome compound Pd 3 P 2 S 8 from first-principles calculation.

Pd 3 P 2 S 8 is a two-dimensional semiconductor that contains Kagome lattices, which exhibits various physical phenomena. Structural searches of Pd 3 P 2 S 8 in the pressure range from 0 to 120 GPa have revealed two phases of the space group P-3m1 (designated as P-3m1-1 and P-3m1-2) and two phases of the space group C2/m (designated as C2/m-1 and C2/m-2), with all but C2/m-2 phase being dynamically stable. Electron-phonon calculations combined with Bardeen-Cooper-Schrieffer's (BCS) argument have shown that both phases are superconductors. Notably, the P-3m1-1 phase undergoes a semiconductor-to-superconductor transition, with T c increasing up to a maximum of 9.13 K at 70 GPa. Both C2/m-1 and P-3m1-2 phases exhibit superconductivity at 0 GPa. Our calculations demonstrate several new superconducting phases of Pd 3 P 2 S 8 , providing a pathway and platform for exploring superconductivity in materials with Kagome lattices and expanding the options for studying such lattices.&#xD.