Citation: Hongshan Wang, Zhenglong Li, Ran An, Zhenyou Wang, Juanjuan Lu, Guansong Zheng, Zhihua Yang, Yu Chu, Junjie Li. NaAg3Ga8S14: A new diamond-like framework infrared nonlinear optical material derived from AgGaS2[J]. Chinese Journal of Structural Chemistry, ;2025, 44(12): 100757. doi: 10.1016/j.cjsc.2025.100757 shu

NaAg3Ga8S14: A new diamond-like framework infrared nonlinear optical material derived from AgGaS2

Diamond-like AgGaS2 (DL AGS), as the typical infrared nonlinear optical (IR NLO) material, has suffered from its intrinsic drawbacks like narrow band gap (Eg) and low laser-induced damage threshold (LIDT). In this work, by first introducing [NaS8] polyhedral unit into the A2IQVI-Ag2QVI-C2IIIQ3VI system, a new Ag-based sulfide NaAg3Ga8S14 with diamond-like framework (DLF) has been successfully synthesized via a high-temperature solid-state method in experiment. The compound shows a wide Eg (∼3.0 eV), high LIDT (3.0 × AGS) and moderate phase-matching NLO response (∼0.7 × AGS), effectively balancing the Eg (≥ 3.0 eV) and NLO response (≥ 0.5 × AGS), demonstrating its promise for IR NLO applications. Theoretical calculations elucidate the orbital hybridization between Na 3s, Ag 4d5s and S 3p enhances Eg, and the aligned NLO-active units ([AgS4] and [GaS4]) induce moderate NLO response in the compound. These findings not only expand the chemical and structural diversities of Ag-based chalcogenides, but also provide effective strategies for designing DLF functional materials derived from diamond-like structures.
- Diamond-like framework,
- Nonlinear optical materials,
- Chalcogenides,
- High laser-induced damage threshold,
- AI2QVI-Ag2QVI-CIII2QVI3 system
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