Theoretical investigation on photovoltaic properties of PC<sub>61sub>BM-PDPP5T system as a promising polymer-based solar cell

详细信息    查看全文

• 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 PC<sub>61sub>BM-PDPP5T system. Calculations show that PC<sub>61sub>BM-PDPP5T system possesses the relatively large open-circuit voltage 0.82 V the middle-sized exciton binding energy (0.690&thinsp;eV), the small internal reorganization energy (0.159&thinsp;eV) in the exciton-dissociation process, but the relatively large one (0.396&thinsp;eV) in the case of charge-recombination. With a simplified molecular model, the exciton-dissociation rate constant, k<sub>dissub>, is estimated to be as large as 1.156&thinsp;&times;&thinsp;10<sup>10sup>&thinsp;s<sup>&minus;1sup> in PC<sub>61sub>BM-PDPP5T phase interface, while the charge-recombination one, k<sub>recsub>, is only 1.018&thinsp;&times;&thinsp;10<sup>7sup>&thinsp;s<sup>&minus;1sup> under the same condition, which indicates a rapid and efficient photoinduced exciton-dissociation process. Copyright