Tuning the optical and charge transfer properties of tetrathiafulvalene-based D–A′–π–A dyes for DSSCs: a DFT and TD-DFT investigation
B. Barman, Rinki Deka, Smiti Rani Bora, Dhruba Jyoti Kalita
Abstract
), a low reorganization energy (0.509 eV), and a strong light-harvesting capacity (0.93). These findings have underscored the potential of tetrathiafulvalene-based dyes with benzannulated heterocycles in DSSCs and have provided valuable insights for designing efficient organic solar materials.
Topics & Concepts
Time-dependent density functional theoryTetrathiafulvaleneDye-sensitized solar cellMaterials scienceCharge (physics)Prime (order theory)Density functional theoryPhotochemistryComputational chemistryChemistryPhysical chemistryOrganic chemistryMoleculePhysicsQuantum mechanicsCombinatoricsElectrolyteMathematicsElectrodePerovskite Materials and ApplicationsTiO2 Photocatalysis and Solar Cells