Multiple charge separation pathways in new-generation non-fullerene acceptors: a computational study
Alessandro Landi, Daniele Padula
Abstract
Through a combination of molecular dynamics, density functional theory and Fermi's golden rule, computational modelling of two all-small-molecule organic bulk heterojunctions provides a simple rationalisation of the great performance of Y6.
Topics & Concepts
Density functional theoryFullereneChemical physicsComputational chemistryCharge (physics)Simple (philosophy)Molecular dynamicsMoleculeMaterials scienceNanotechnologyChemistryStatistical physicsPhysicsQuantum mechanicsOrganic chemistryEpistemologyPhilosophyFullerene Chemistry and ApplicationsMolecular Junctions and NanostructuresOrganic Electronics and Photovoltaics