Finding Optimal Mid-Infrared Nonlinear Optical Materials in Germanates by First-Principles High-Throughput Screening and Experimental Verification

• DOI: 10.1021/acsami.0c15728
• Publication Date: 2020-09-14T14:39:35Z
• Authors: Jin Yu; Bingbing Zhang; Xiaodong Zhang; Ying Wang; Kui Wu; Ming-Hsien Lee
• Keywords: Germanate

Owing to wide infrared (IR) transparency ranges, high laser damage thresholds, and being easy grow in open air, germanates are emerging as promising mid-infrared (mid-IR) nonlinear optical (NLO) materials. However, the NLO materials have not been investigated comprehensively crystals with large second harmonic generation (SHG) response identified. Herein, we used first-principles high-throughput screening pipeline for search excellent from collected inorganic crystal structure database. After two steps of screening, three picked out 128 structures based on their predicted energy gaps, birefringences, SHG coefficients. Subsequently, synthesized measured. The results show that Pb3Ga2Ge4O14 Ba2TiGe2O8 exhibit a gap (>3.1 eV) strong phase-matchable intensity comparable benchmark AgGaS2 (0.8 1.2 × AgGaS2, respectively). In addition, statistical analyses different categories classified according cations d0-transition metal lone pair more conducive achieving larger birefringence compared other germanates. It gives guideline exploring new mid-IR