Data Mining for Terahertz Generation Crystals.

Autor: Valdivia-Berroeta GA; Department of Chemistry and Biochemistry, Brigham Young University, Provo, UT, 84602, USA., Zaccardi ZB; Department of Chemistry and Biochemistry, Brigham Young University, Provo, UT, 84602, USA., Pettit SKF; Department of Chemistry and Biochemistry, Brigham Young University, Provo, UT, 84602, USA., Ho ES; Department of Chemistry and Biochemistry, Brigham Young University, Provo, UT, 84602, USA., Palmer BW; Department of Chemistry and Biochemistry, Brigham Young University, Provo, UT, 84602, USA., Lutz MJ; Department of Chemistry and Biochemistry, Brigham Young University, Provo, UT, 84602, USA., Rader C; Department of Chemistry and Biochemistry, Brigham Young University, Provo, UT, 84602, USA., Hunter BP; Department of Chemistry and Biochemistry, Brigham Young University, Provo, UT, 84602, USA., Green NK; Department of Chemistry and Biochemistry, Brigham Young University, Provo, UT, 84602, USA., Barlow C; Department of Chemistry and Biochemistry, Brigham Young University, Provo, UT, 84602, USA., Wayment CZ; Department of Chemistry and Biochemistry, Brigham Young University, Provo, UT, 84602, USA., Ludlow DJ; Department of Chemistry and Biochemistry, Brigham Young University, Provo, UT, 84602, USA., Petersen P; Department of Chemistry and Biochemistry, Brigham Young University, Provo, UT, 84602, USA., Smith SJ; Department of Chemistry and Biochemistry, Brigham Young University, Provo, UT, 84602, USA., Michaelis DJ; Department of Chemistry and Biochemistry, Brigham Young University, Provo, UT, 84602, USA., Johnson JA; Department of Chemistry and Biochemistry, Brigham Young University, Provo, UT, 84602, USA.
Jazyk: angličtina
Zdroj: Advanced materials (Deerfield Beach, Fla.) [Adv Mater] 2022 Apr; Vol. 34 (16), pp. e2107900. Date of Electronic Publication: 2022 Mar 13.
DOI: 10.1002/adma.202107900
Abstrakt: 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 non-centrosymmetric 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.
(© 2022 Wiley-VCH GmbH.)
Databáze: MEDLINE
Externí odkaz: