Computational design of D-π-A dyes for improved photovoltaic performance: a DFT approach
Saddam A. Abdali, Faeq A. AL‐Temimei, Shurooq Sabah Abed Al-Abbas
Topics & Concepts
Density functional theoryMaterials scienceHOMO/LUMODye-sensitized solar cellExcited stateAcceptorDelocalized electronElectron transferIntramolecular forceMolecular orbitalAbsorption (acoustics)Marcus theoryElectron acceptorPhotochemistryMoleculeChemical physicsComputational chemistryChemistryPhysical chemistryElectrolyteAtomic physicsOrganic chemistryElectrodePhysicsReaction rate constantCondensed matter physicsComposite materialQuantum mechanicsKineticsTiO2 Photocatalysis and Solar CellsConducting polymers and applicationsPhotochromic and Fluorescence Chemistry