Exploration of the Intriguing Photovoltaic Behavior for Fused Indacenodithiophene-Based A–D–A Conjugated Systems: A DFT Model Study
Muhammad Nadeem Arshad, Iqra Shafiq, Muhammad Khalid, Abdullah M. Asiri
Abstract
, and all of the derivatives exhibited a comparable value of voltage with that of the parent chromophore. Lower reorganization energies in titled chromophores for holes and electrons were examined, which indicated the higher rate of mobility of charges. Interestingly, all of the designed chromophores exhibited a preferable optoelectronic response compared to the reference molecule. Therefore, this computed framework demonstrates that conceptualized chromophores are preferable and might be used to build high-performance organic solar cells in the future.
Topics & Concepts
Density functional theoryChromophoreHOMO/LUMOMaterials scienceOrganic solar cellConjugated systemPhotovoltaic systemAcceptorMolecular orbitalBand gapBasis setPhotochemistryMarcus theoryAbsorption spectroscopyMoleculeAtomic orbitalComputational chemistryChemical physicsOptoelectronicsChemistryElectronPolymerPhysicsOrganic chemistryOpticsReaction rate constantCondensed matter physicsEcologyComposite materialBiologyKineticsQuantum mechanicsOrganic Electronics and PhotovoltaicsNonlinear Optical Materials ResearchFullerene Chemistry and Applications