A New Screening Methodology for Terahertz Generation Crystals

Organic nonlinear optical (NLO) crystals are effective in light frequency conversion through nonlinear optical applications, such as optical rectification and second-harmonic generation, due to low dielectric constants and high molecular hyperpolarizabilities. Yet only a few organic NLO materials have been identified. Combining data mining for structures from the Cambridge Structural Database and density functional theory calculations, we discover new organic nonlinear optical crystals that generate intense terahertz (THz) radiation. To confirm our combination approach, we recrystallized and tested the newly discovered organic nonlinear materials. The results of THz experiments showed the THz generation capabilities exceed state-to-art THz generation crystals (DAST, OH-1 and BNA).