Theoretical investigation on photovoltaic properties of PC 61 BM‐PDPP5T system as a promising polymer‐based solar cell

• Published in: Journal of physical organic chemistry 2017-01, Vol.30 (1)
• Main Authors: Zhao, Cai‐bin, Ge, Hong‐guang, Wang, Zhan‐ling, Jin, Ling‐xia, Zhang, Qiang, Wang, Wen‐liang, Yin, Shi‐wei
• Format: Article
• Language: English
• ISSN: 0894-3230; 1099-1395
• DOI: 10.1002/poc.3592

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.