title: Enhanced charge transfer by phenyl groups at a rubrene/C60 interface.
abstract: Exciton dynamics at an interface between an electron donor, rubrene, and a C(60) acceptor is studied by nonadiabatic quantum molecular dynamics simulation. Simulation results reveal an essential role of the phenyl groups in rubrene in increasing the charge-transfer rate by an order-of-magnitude. The atomistic mechanism of the enhanced charge transfer is found to be the amplification of aromatic breathing modes by the phenyl groups, which causes large fluctuations of electronic excitation energies. These findings provide insight into molecular structure design for efficient solar cells, while explaining recent experimental observations.
authors.affiliation: Collaboratory for Advanced Computing and Simulations, Department of Physics & Astronomy, University of Southern California, Los Angeles, California 90089-0242, USA.
authors.forename: Weiwei
authors.initials: W
authors.lastname: Mou
authors.forename: Satoshi
authors.initials: S
authors.lastname: Ohmura
authors.forename: Shinnosuke
authors.initials: S
authors.lastname: Hattori
authors.forename: Ken-ichi
authors.initials: K
authors.lastname: Nomura
authors.forename: Fuyuki
authors.initials: F
authors.lastname: Shimojo
authors.forename: Aiichiro
authors.initials: A
authors.lastname: Nakano