d d, Which Is Better for Second Harmonic Generation Susceptibility? A Case Study of KTGeCh (T = Fe, Cd; Ch = S, Se).

Two acentric chalcogenide compounds, KCdGeS and KCdGeSe, were synthesized conventional high-temperature solid-state reactions. The crystal structures of KCdGeS and KCdGeSe were accurately determined by single-crystal X-ray diffraction and crystallize in the KFeGeS structure type. KCdGeS is isostructural to KFeGeS with superior nonlinear optical properties.

Unprecedented mid-infrared nonlinear optical materials achieved by crystal structure engineering, a case study of (KX)PS (X = Sb, Bi, Ba).

Three acentric type-I phase-matchable infrared nonlinear optical materials KSbPS, KBiPS, and KBaPS, showing excellent balance between the second harmonic generation coefficient, bandgap, and laser damage threshold, were synthesized a high-temperature solid-state method. KSbPS is isostructural to KBiPS, which both crystallize in the β-KSbPSe structure type. KBaPS was discovered for the first time, which crystallizes in a new structure type.

APS (A = Ba and Pb): a good platform to study the polymorph effect and lone pair effect to form an acentric structure.

Three ternary thiophosphates α-BaPS, β-BaPS, and PbPS were synthesized a high temperature salt flux method or an I transport reaction. β-BaPS and PbPS were previously structurally characterized without investigating their optical properties. α-BaPS was discovered for the first time, and it is isostructural to PbPS and crystallizes in the acentric space group (no.

Ba(CuZ)SnS (Z = Mg, Mn, Zn, Cd, In, Bi, Sn): High Chemical Flexibility Resulting in Good Nonlinear-Optical Properties.

Seven acentric sulfides Ba(CuZ)SnS (Z = Mg, Mn, Zn, Cd, In, Bi, Sn) were grown by a high-temperature salt flux method. The crystal structures of the Ba(CuZ)SnS (Z = Mg, Mn, Zn, Cd, In, Bi, Sn) compounds were determined by single-crystal X-ray diffraction with the aid of solid-state NMR spectroscopy. The Ba(CuZ)SnS (Z = Mg, Mn, Zn, Cd, In, Bi) compounds are isostructural and crystallize in the BaAgSnS structure type.

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.

Centrosymmetric or Noncentrosymmetric? Transition Metals Talking in KTGeS(T = Co, Fe).

Two new quaternary sulfides KTGeS(T = Co, Fe) have been synthesized by a high-temperature solid-state routine and flux growth method. The crystal growth process of KTGeS(T = Co, Fe) was elucidated by powder X-ray diffraction and DSC thermal analysis. The millimeter-sized crystals of KTGeS(T = Co, Fe) were grown.