1. Regulation of photoinduced charge transfer in all-small-molecule organic solar cells through the synergistic effect of external electric field and solvent.
- Author
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Guo, Huijie, Wang, Xinyue, Shen, Cong, Ding, Xiaowei, Zhang, Meixia, Pullerits, Tõnu, and Song, Peng
- Subjects
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ELECTRIC field effects , *SOLAR cells , *GIBBS' free energy , *ELECTRON donor-acceptor complexes , *CHARGE transfer , *SOLVENTS - Abstract
The donor (BTR-Cl) and acceptor (BTP-FCl-FCl) have well-defined small molecule properties and excellent repeatability, and they can form charge transfer complexes with a wide spectral absorption range. Using density functional theory (DFT), we simulate the photoinduced charge transfer of bulk-heterojunction (BHJ) organic solar cell (OSC) materials modulated by the external electric field ( F ext) at the microscopic level. The excited-state properties, reorganization energy (λ), Gibbs free energy (Δ G), electron coupling matrix elements (V DA) and intermolecular charge transfer (ICT) rate dependent on F ext are systematically analyzed. The results manifest that F ext has apparent positive regulation on the charge separation rate (K CS), and V DA is the main factor affecting K CS. The synergistic effect of solvent and F ext on charge transfer process is further investigated. It is found that the charge transfer rate in solvent is lower than that in solvent-free conditions, and the charge transfer rate in chlorobenzene (CB) solvent does not change significantly under the control of F ext. At the same time, F ext has a positive effect on the charge transfer rate in tetrahydrofuran (THF) solvent. Considering the charge transfer rate under different solvents and F ext intensities, it is found that the solvent and F ext play an essential role in determining the K CS and charge recombination rate (K CR). • The regulation of the F ext on the photoinduced charge transfer of all-small-molecule organic solar cells. • The excited state characteristics show obvious differences under different F ext strengths. • Different lowest charge-transfer states are formed due to under solvent and solvent-free conditions. • The solvent slows down the charge transfer rate of the bulk heterojunction. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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