Electronic and optical properties’ tuning of phenoxazine-based D-A2-π-A1 organic dyes for dye-sensitized solar cells. DFT/TDDFT investigations
Samson Olusegun Afolabi, Banjo Semire, Mopelola Abidemi Idowu
Abstract
), and other comparable electronic properties, making P2 the best DSSC candidate amongst the optimized dyes. The reported dyes would be interesting for further experimental research.
Topics & Concepts
Time-dependent density functional theoryPhenoxazineDye-sensitized solar cellDensity functional theoryHOMO/LUMOPhotochemistryDelocalized electronMaterials scienceBand gapOrganic solar cellChemistryOptoelectronicsComputational chemistryPhenothiazineMoleculePhysical chemistryElectrodeOrganic chemistryElectrolytePolymerPharmacologyMedicineComposite materialTiO2 Photocatalysis and Solar CellsAdvanced Photocatalysis TechniquesQuantum Dots Synthesis And Properties