Theoretical investigation on photovoltaic properties of PC61BM‐PDPP5T system as a promising polymer‐based solar cell |
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| Authors: | Cai‐bin Zhao Hong‐guang Ge Zhan‐ling Wang Ling‐xia Jin Qiang Zhang Wen‐liang Wang Shi‐wei Yin |
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| Institution: | 1. School of Chemical and Environmental Science, Shaanxi University of Technology, Hanzhong, Shaanxi, China;2. School of Mechanical Engineering, Shaanxi University of Technology, Hanzhong, Shaanxi, China;3. Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi'an, Shaanxi,, China |
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| Abstract: | 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 PC61BM‐PDPP5T system. Calculations show that PC61BM‐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, kdis, is estimated to be as large as 1.156 × 1010 s?1 in PC61BM‐PDPP5T phase interface, while the charge‐recombination one, krec, is only 1.018 × 107 s?1 under the same condition, which indicates a rapid and efficient photoinduced exciton‐dissociation process. Copyright © 2016 John Wiley & Sons, Ltd. |
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| Keywords: | PC61BM PDPP5T photovoltaic properties theoretical investigation |
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