Superconductivity and phase transitions in Kagome compound Pd₃P₂S₈ from first-principles calculation

Pd3P2S8 is a semiconductor that contains Kagome lattices, which exhibits various physical phenomena. Structural searches of Pd(3)P2S(8) in the pressure range from 0 to 120 GPa have revealed two phases of the space group P3?m1 (designated as P3?m1 -1 and P3?m1 -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 argument have shown that both phases are superconductors. Notably, the P3?m1 -1 phase undergoes a semiconductor-to-superconductor transition, with superconducting critical temperature ( T-c ) increasing up to a maximum of 9.13 K at 70 GPa. Both C2/m -1 and P3?m1 -2 phases exhibit superconductivity at 0 GPa. Our calculations demonstrate several new superconducting phases of Pd3P2S8, providing a pathway and platform for exploring superconductivity in materials with Kagome lattices and expanding the options for studying such lattices.