Theoretical investigation on photovoltaic properties of PC₆₁BM-PDPP5T system as a promising polymer-based solar cell

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• 作者：Cai-bin Zhao ; Hong-guang Ge ; Zhan-ling Wang ; Ling-xia Jin ; Qiang Zhang ; Wen-liang Wang and Shi-wei Yin
• 刊名：Journal of Physical Organic Chemistry
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：30
• 期：1
• 全文大小：843K
• ISSN：1099-1395

文摘

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, k_dis, is estimated to be as large as 1.156 × 10¹⁰ s⁻¹ in PC₆₁BM-PDPP5T phase interface, while the charge-recombination one, k_rec, is only 1.018 × 10⁷ s⁻¹ under the same condition, which indicates a rapid and efficient photoinduced exciton-dissociation process. Copyright