Data Mining for Terahertz Generation Crystals

TL;DR

This paper introduces a data mining and computational approach to discover new organic crystals capable of efficient terahertz radiation generation, leading to the synthesis and validation of superior materials.

Contribution

It combines data mining of structural databases with density functional theory to rapidly identify and develop high-performance organic terahertz generation crystals.

Findings

Discovered four new promising terahertz crystals

Synthesized and characterized high-quality crystals of these materials

New materials outperform current state-of-the-art crystals in terahertz generation

Abstract

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.