The ORCID identification number(s) for the author(s) of this article can be found under https://doi.org/10.1002/adma.202107900.A data mining approach to discover and develop new organic nonlinear optical crystals that produce intense pulses of terahertz radiation is demonstrated. The Cambridge Structural Database is mined for noncentrosymmetric materials and these structural data are used 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 validate 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.

No abstract

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.

No abstract