Revisiting thiophosphate PbPS: a multifunctional material combining a nonlinear optical response and photocurrent response.

PbPS was structurally characterized three decades ago with a second harmonic generation response. In this work, PbPS was revisited to investigate its electronic structure DFT calculations and optical properties by UV-vis measurements, second harmonic generation tests, laser damage threshold tests, and photocurrent measurements. PbPS is constructed by [PbS] polyhedra and [PS] tetrahedra, which was supported by crystal orbital Hamilton population (COHP) calculations.