A comparative theoretical study of exciton-dissociation and charge-recombination processes in oligothiophene/fullerene and oligothiophene/perylenediimide complexes for organic solar cells

被引:114
作者
Yi, Yuanping
Coropceanu, Veaceslav
Bredas, Jean-Luc [1 ]
机构
[1] Georgia Inst Technol, Sch Chem & Biochem, Atlanta, GA 30332 USA
关键词
ELECTRON-TRANSFER; PHOTOVOLTAIC PROPERTIES; SINGLE-CRYSTALS; THIN-FILM; ENERGY; SEPARATION; C-60; SEMICONDUCTORS; POLYTHIOPHENE; PARAMETERS;
D O I
10.1039/c0jm02467h
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The exciton-dissociation and charge-recombination processes in donor-acceptor complexes found in alpha-sexithienyl/C-60 and alpha-sexithienyl/perylenetetracarboxydiimide (PDI) solar cells are investigated by means of quantum-chemical methods. The electronic couplings and exciton-dissociation and charge-recombination rates have been evaluated for various configurations of the complexes. The results suggest that the decay of the lowest charge-transfer state to the ground state in the PDI-based devices: (i) is faster than that in the fullerene-based devices and (ii) in most cases, can compete with the dissociation of the charge-transfer state into mobile charge carriers. This faster charge-recombination process is consistent with the lower performance observed experimentally for the devices using PDI derivatives as the acceptor.
引用
收藏
页码:1479 / 1486
页数:8
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