Computational studies of diindole-based molecules for organic bulk heterojunction solar devices using DFT and TD-DFT calculations
Elly Tan Li Fei, Joydeep Biswas, Bandita Datta, Dhruva Kumar
Topics & Concepts
Density functional theoryHOMO/LUMOChemistryHybrid functionalOrganic solar cellBasis setComputational chemistryBand gapElectron acceptorSolar cellMolecular orbitalPolymer solar cellMoleculeTime-dependent density functional theoryElectron donorPhotochemistryOptoelectronicsMaterials scienceOrganic chemistryPolymerCatalysisOrganic Electronics and PhotovoltaicsConducting polymers and applicationsNonlinear Optical Materials Research