Searching for silicate nonlinear optical materials by combining calculation and experiment

Abstract

Nonlinear optical (NLO) materials have been applied in many high technology fields. In this work, the first-principles high-throughput screening pipeline (FHSP) has been used for searching NLO materials from the silicate system. 253 silicates collected in the Inorganic Crystal Structural Database (ICSD) have been successfully calculated. Among them, 8 crystals were screened out after two-step evaluation. Finally, 3 compounds were selected for synthesis after comprehensive investigation. The SHG intensities tested using the Kurtz–Perry method of KNbSi₂O₇, PbZnSiO₄, and Na₂TiSiO₅ are 6.7, 2.9, and 2.8 times that of KDP, respectively. Their UV absorption edges are 243 nm, 276 nm, and 280 nm, respectively. This work provides a full view of silicates as NLO materials and obtains excellent candidates for the next step of development.