Enhanced charge transfer by phenyl groups at a rubrene/C{sub 60} interface

Journal Article · Mon May 14 00:00:00 EDT 2012 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4712616· OSTI ID:22047209

Weiwei, Mou; Hattori, Shinnosuke; Nomura, Ken-ichi; Nakano, Aiichiro ^[1]; Ohmura, Satoshi; Shimojo, Fuyuki ^[1]

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1. Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States)

Exciton dynamics at an interface between an electron donor, rubrene, and a C{sub 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.

• OSTI ID: 22047209
• Journal Information: Journal of Chemical Physics, Vol. 136, Issue 18; Other Information: (c) 2012 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
BINDING ENERGY
EXCITATION
EXCITONS
FULLERENES
INTERFACES
MOLECULAR DYNAMICS METHOD
MOLECULAR STRUCTURE
ORGANIC SEMICONDUCTORS
SIMULATION
SOLAR CELLS