Investigation of the second-order nonlinear optical property of Sr6Sb6S17

Metal chalcogenides are extensively studied as infrared second-order nonlinear optical (NLO) materials. Among the candidates, ones containing cations with lone-pair electrons in the structure have received great interest in view of the lone-pair electrons’ special contribution to the NLO property . Here, we revisit such a sulfide Sb 6 Sb 6 S 17 and study its NLO property , which represents a novel structure-type of NLO material. It exhibits phase-matchable second-harmonic generation activity, and the powder sample shows a laser-induced damage threshold (LIDT) around 3.2 times that of AgGaS 2 when both have the particle sizes of 75–110 ​ μ m. Its optical energy gap is measured to be 1.92 ​eV and the powder sample has a transparency range from 0.65 to 25 ​ μ m. The electronic structure and optical property calculations are also performed.