Synthesis, crystal and electronic structures, linear and nonlinear optical properties, and photocurrent response of oxyhalides CeHaVIO (Ha = Cl, Br; VI = Mo, W).

Four heteroanionic oxyhalides, CeClMoO, CeBrMoO, CeClWO, and CeBrWO, have been studied as multifunctional materials, which show a combination of good second harmonic generation (SHG) response and photocurrent signals. Millimeter-sized CeHaVIO (Ha = Cl, Br; VI = Mo, W) crystals were grown by halide salt flux. The crystal structure of CeHaVIO crystals was accurately determined by single-crystal X-ray diffraction.

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.