Data Mining for Terahertz Generation Crystals

Non-centrosymmetric molecular crystals are effective in nonlinear optical applications, such as second-harmonic generation, and optical rectification, due to low dielectric constants and high molecular hyperpolarizabilities. We designed a combined method of data mining for non-centrosymmetric structure from the Cambridge Structural Database (CSD) and performing density functional theory calculations to 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 are comparable to state-to-art THz generation crystals (DAST, OH-1 and BNA).