Theoretical Prediction-Assisted Synthesis and Characterization of Infrared Nonlinear Optical Material NaSrBS3

NaSrBS3, the first noncentrosymmetric alkali and alkaline earth metal mixed thioborate with the isolated [BS3] as the building units, has been synthesized successfully under the guidance of theoretical prediction. Comprehensive characterizations reveal that NaSrBS3 exhibits wide bandgap (3.94 eV), large birefringence (0.185 at 1064 nm), a high laser-induced damage threshold (9 x AGS), and a suitable phase-matching second-harmonic generation (SHG) response (0.3 x AGS). Structure-properties analyses illustrate that the [BS3] units determine the bandgap and contribute the most to the birefringence and SHG response. This work is the first successful case of prediction to synthesis involving infrared (IR) nonlinear optical (NLO) crystals in the thioborate system and provides an avenue to SHG materials design.

Automated summary

NaSrBS3, the first noncentrosymmetric alkali and alkaline earth metal mixed thioborate with [BS3] as building units, has been successfully synthesized based on theoretical prediction. Comprehensive characterizations reveal its wide bandgap (3.94 eV), large birefringence (0.185 at 1064 nm), high laser-induced damage threshold (9 x AGS), and suitable phase-matching SHG response (0.3 x AGS). The [BS3] units significantly influence the bandgap, birefringence, and SHG response. This work represents the first successful case of predicting and synthesizing infrared NLO crystals in the thioborate system, providing insights for SHG material design.