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We demonstrate a data mining approach to discover and develop new organic nonlinear optical crystals that produce intense pulses of terahertz radiation. We mine the Cambridge Structural Database for non-centrosymmetric materials and use this structural data in tandem with density functional theory calculations to predict new materials that efficiently generate terahertz radiation. This enables us to (in a relatively short time) discover, synthesize, and grow large, high-quality crystals of four promising materials and characterize them for intense terahertz generation. In a direct comparison to the current state-of-the-art organic terahertz generation crystals, these new materials excel. The discovery and characterization of these novel terahertz generators validates the approach of combining data mining with density functional theory calculations to predict properties of high-performance organic materials, potentially for a host of exciting applications., Comment: 16 pages, 5 figures

We discover, develop, and test new organic nonlinear optical crystals that produce intense pulses of terahertz radiation through a combination of data mining from Cambridge Structural Database and density functional theory calculations.

We have improved the THz output and damage threshold of yellow organic THz generation crystals by fusing them to sapphire and using liquid crystals as index matching fluid to reduce reflective losses.

We recently developed new organic nonlinear optical crystals for THz generation. We report the optical and THz properties of PNPA and MNA and discuss how they pave the way for the future of THz spectroscopy.

Nonlinear optical processes with THz frequency light have rarely been measured and characterized. Using 2D THz spectroscopy, we clearly observe THz-optical rectification and THz- second harmonic generation in a variety of materials.