Unbiased Screening of Novel Infrared Nonlinear Optical Materials with High Thermal Conductivity: Long‐neglected Nitrides and Popular Chalcogenides

Abstract Traditional infrared (IR) nonlinear optical (NLO) materials such as AgGaS 2 are crucial to key devices for solid‐state lasers, however, low laser damage thresholds intrinsically hinder their practical application. Here, a robust strategy is proposed for unbiased high‐throughput screening of more than 140 000 materials to explore novel IR NLO materials with high thermal conductivity and wide band gap which are crucial to intrinsic laser damage threshold. Via our strategy, 106 compounds with desired band gaps, NLO coefficients and thermal conductivity are screened out, including 8 nitrides, 68 chalcogenides, in which Sr 2 SnS 4 is synthesized to verify the reliability of our process. Remarkably, thermal conductivity of nitrides is much higher than that of chalcogenides, e.g., 5×AgGaS 2 (5.13 W/m K) for ZrZnN 2 , indicating that nitrides could be a long‐neglected system for IR NLO materials. This strategy provides a powerful tool for searching NLO compounds with high thermal conductivity.