Impact of end capped modification on BT-CIC molecule for high-performance photovoltaic attributes: a DFT approach
Ayesha Naveed, Sahar Javaid Akram, Muhammad Ans, Javed Iqbal, Ifrah Batool, Rana Farhat Mehmood, Rasheed Ahmad Khera
Topics & Concepts
Density functional theoryHOMO/LUMOAcceptorOrganic solar cellMolecular orbitalMarcus theoryDipoleMaterials scienceChemistryBand gapComputational chemistryMoleculeOptoelectronicsPhysicsOrganic chemistryQuantum mechanicsCondensed matter physicsPolymerKineticsReaction rate constantOrganic Electronics and PhotovoltaicsNonlinear Optical Materials ResearchFullerene Chemistry and Applications