Theoretical exploration of molecular packing and the charge transfer mechanism of organic solar cells based on PM6:Y6
Chongchen Xiang, Qiming Zhao, Wanqiang Liu, Jiamin Cao, Yingping Zou, Hu Zhou
Abstract
The morphology of PM6:Y6 films (a) and the electronic structure information of D–A dimers (b) were obtained by AIMD and DFT. The low interfacial energy offset, low E b and high charge transfer rates are the key factors for PM6:Y6 to possess high PCE.
Topics & Concepts
Organic solar cellChemical physicsMaterials scienceCharge (physics)Offset (computer science)Chemical engineeringEnergy transferChemistryPolymerComposite materialPhysicsComputer scienceEngineeringProgramming languageQuantum mechanicsOrganic Electronics and PhotovoltaicsConducting polymers and applicationsPerovskite Materials and Applications