Assessment of time-dependent density functionals for the electronic excitation energies of organic dyes used in DSSCs
Qabas Alkhatib, Wissam Helal, Akef T. Afaneh
Abstract
The absorption spectra modeled as the vertical excitation energies of 13 dye sensitizers used in dye-sensitized solar cells (DSSCs) are benchmarked by means of time-dependent (TD)-DFT, using 36 functionals from different DFT rungs.
Topics & Concepts
ChemistryDye-sensitized solar cellExcitationDensity functional theoryTime-dependent density functional theoryAbsorption (acoustics)Absorption spectroscopySpectral lineOrganic dyeMolecular physicsComputational chemistryPhotochemistryAtomic physicsPhysical chemistryOpticsChemical engineeringQuantum mechanicsElectrodeElectrolyteEngineeringPhysicsTiO2 Photocatalysis and Solar CellsQuantum Dots Synthesis And PropertiesChalcogenide Semiconductor Thin Films