Molecular control of photoexcited charge transfer and recombination at a quaterthiophene/zinc oxide interface

Journal Article · Mon May 14 00:00:00 EDT 2012 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.4719206· OSTI ID:22025558

Weiwei, Mou; 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)

Nonadiabatic quantum molecular dynamics simulations are performed to study photoexcited charge transfer (CT) and charge recombination (CR) at an interface between a conjugated oligomer donor, quaterthiophene (QT), and an inorganic acceptor (ZnO). Simulations reveal a detrimental effect of static disorder in QT conformation on the efficiency of hybrid QT/ZnO solar cells due to increased CR. On the contrary, dynamic disorder (i.e., fluctuation of carbon-hydrogen bonds in QT) is essential for high efficiency by assisting CT. The separate controllability of CT and CR at the molecular level has impacts on molecular design for efficient solar cells and explains recent experimental observations.

• OSTI ID: 22025558
• Journal Information: Applied Physics Letters, Vol. 100, Issue 20; Other Information: (c) 2012 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
36 MATERIALS SCIENCE
CARBON
CHARGE EXCHANGE
COMPUTERIZED SIMULATION
FLUCTUATIONS
HYDROGEN
INTERFACES
MOLECULAR DYNAMICS METHOD
POLYCYCLIC SULFUR HETEROCYCLES
POLYMERS
RECOMBINATION
SEMICONDUCTOR MATERIALS
SOLAR CELLS
ZINC OXIDES