Introduction of Li into Ag-Based Noncentrosymmetric Sulfides for High-Performance Infrared Nonlinear Optical Materials

The understanding of the structure-performance relationship is beneficial to establish the balance between the second-harmonic generation (SHG) response and laser-induced damage threshold (LIDT) in exploring novel nonlinear optical (NLO) materials. In this work, a facile strategy of partial Li co-occupation with Ag is employed to investigate the structures and NLO performances of the four Ag-based noncentrosymmetric chalcogenides Ag2In2SiS6 (1), (Li0.79Ag1.21)In2SiS6 (2), (Li1.12Ag0.88)In2SiS6 (3), and (Li1.44Ag0.56)In2SiS6 (4). Both the SHG intensity and LIDT are improved as the Li element is introduced, among which 4 exhibits the optimal phase-matchable SHG response of similar to 0.8 x AgGaS2 (AGS) and a high LIDT of 4 x AGS. These NLO activities are explained by theoretical calculation and the dipole moment analysis.

Automated summary

The study investigates the structures and NLO performances of four Ag-based noncentrosymmetric chalcogenides using a strategy of partial Li co-occupation with Ag. The introduction of Li element leads to improved SHG intensity and LIDT, with one of the materials showing optimal SHG response and high LIDT. These NLO activities are explained by theoretical calculation and dipole moment analysis.