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Simulation Study on Geometric and Electronic Structure of Photovoltaic Molecules

Published online by Cambridge University Press:  01 February 2011

H. Mizuseki ,
N. Igarashi ,
C. Majumder ,
R. V. Belosludov ,
A. A. Farajian ,
J.-T. Wang ,
H. Chen  and
Y. Kawazoe
H. Mizuseki
Affiliation:
Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan
N. Igarashi
Affiliation:
Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan
C. Majumder
Affiliation:
Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan
R. V. Belosludov
Affiliation:
Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan
A. A. Farajian
Affiliation:
Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan
J.-T. Wang
Affiliation:
Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan Institute of Physics, Chinese Academy of Science, Beijing 100080, P. R. China
H. Chen
Affiliation:
Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan Physics Department, Fudan University, Shanghai 200433, P. R. China
Y. Kawazoe
Affiliation:
Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan
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Abstract

We investigate the geometric and electronic structure of porphyrin-fullerene based supramolecular system in which have an extremely long-lived charge-separated state have been achieved, using first principle calculations. The results suggest that the LUMO state of this supramolecule is localized on the fullerene and HOMO state is localized on the porphyrin moiety.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 725: Symposium P – Organic and Polymeric Materials and Devices-Optical, Electrical, and Optoelectronic Properties , 2002 , P4.14
Copyright
Copyright © Materials Research Society 2002

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