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Oxysulfides combining intrinsic performance advantages between sulfides (strong NLO response) and oxides (wide optical bandgap) are proposed as potential infrared (IR) NLO materials. Theoretical calculation shows that the mixed-anion GeS 3 O tetrahedron has a stronger polarizability anisotropy and hyperpolarizability than that of the typical GeO 4 unit. Based on this, two Sr 2 MGe 2 S 6 O (M = Zn, Cd) oxysulfides with the GeS 3 O unit show dozens of times improvement in critical birefringence and the NLO effect compared with those of isostructural Sr 2 ZnGe 2 O 7 . Moreover, structure-property study further verifies that the mixed-anion GeS 3 O ligand is a useful NLO-active unit and can offer great influence over the NLO origin. This research result also gives us a feasible design strategy and research system to explore new IR NLO candidates.

rsc advances

From oxides to oxysulfides: the mixed-anion GeS<sub>3</sub>O unit induces huge improvement in the nonlinear optical effect and optical anisotropy for potential nonlinear optical materials

From oxides to oxysulfides: the mixed-anion GeS3O unit induces huge improvement in the nonlinear optical effect and optical anisotropy for potential nonlinear optical materials

From oxides to oxysulfides: the mixed-anion GeS₃O unit induces huge improvement in the nonlinear optical effect and optical anisotropy for potential nonlinear optical materials