Publication Date:
2016-06-21
Description:
In the current work, dependent density functional theory and time-dependent density functional theory calculations coupled with the inherent charge hopping model and some visualization techniques have been used to systematically investigate the photovoltaic properties of PC 61 BM-PDPP5T system. Calculations show that PC 61 BM-PDPP5T system possesses the relatively large open-circuit voltage 0.82 V the middle-sized exciton binding energy (0.690 eV), the small internal reorganization energy (0.159 eV) in the exciton-dissociation process, but the relatively large one (0.396 eV) in the case of charge-recombination. With a simplified molecular model, the exciton-dissociation rate constant, k dis , is estimated to be as large as 1.156 × 10 10 s −1 in PC 61 BM-PDPP5T phase interface, while the charge-recombination one, k rec , is only 1.018 × 10 7 s −1 under the same condition, which indicates a rapid and efficient photoinduced exciton-dissociation process. Copyright © 2016 John Wiley & Sons, Ltd. DPP5T polymer is predicted to be a very promising electron donor material of high-performance organic solar cells, and is worth further study.
Print ISSN:
0894-3230
Electronic ISSN:
1099-1395
Topics:
Chemistry and Pharmacology
,
Physics
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