Hybrid density functional theory calculations for the electronic and optical properties of Fe<sup>3+</sup>-doped KDP crystals
Yang Li, Baoan Liu, Yanlu Li, Tingting Sui, Xian Zhao, Mingxia Xu, Xun Sun
Abstract
The Fe K 2+ defect introduces two defect states (at 2.4 eV and 6.6 eV) into the bandgap of the KDP crystal as well as absorption peaks at around 278 nm in the xy plane.
Topics & Concepts
Density functional theoryCrystal (programming language)DopingBand gapMaterials scienceAbsorption (acoustics)Absorption spectroscopyCrystallographyCondensed matter physicsMolecular physicsOptoelectronicsOpticsChemistryComputational chemistryPhysicsComputer scienceProgramming languageComposite materialNonlinear Optical Materials ResearchNonlinear Optical Materials StudiesAnalytical Chemistry and Sensors