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Regulation of photoinduced charge transfer in all-small-molecule organic solar cells through the synergistic effect of external electric field and solvent

Guo, Huijie ; Wang, Xinyue ; Shen, Cong ; Ding, Xiaowei ; Zhang, Meixia ; Pullerits, Tõnu LU and Song, Peng (2024) In Journal of Luminescence 268.
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 (Fext) at the microscopic level. The excited-state properties, reorganization energy (λ), Gibbs free energy (ΔG), electron coupling matrix elements (VDA) and intermolecular charge transfer (ICT) rate dependent on Fext are systematically analyzed. The results manifest that Fext has apparent positive regulation... (More)

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 (Fext) at the microscopic level. The excited-state properties, reorganization energy (λ), Gibbs free energy (ΔG), electron coupling matrix elements (VDA) and intermolecular charge transfer (ICT) rate dependent on Fext are systematically analyzed. The results manifest that Fext has apparent positive regulation on the charge separation rate (KCS), and VDA is the main factor affecting KCS. The synergistic effect of solvent and Fext 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 Fext. At the same time, Fext has a positive effect on the charge transfer rate in tetrahydrofuran (THF) solvent. Considering the charge transfer rate under different solvents and Fext intensities, it is found that the solvent and Fext play an essential role in determining the KCS and charge recombination rate (KCR).

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author
; ; ; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
All-small-molecule, External electric field, Intermolecular charge transfer, Solvent effect
in
Journal of Luminescence
volume
268
article number
120415
publisher
Elsevier
external identifiers
  • scopus:85181120046
ISSN
0022-2313
DOI
10.1016/j.jlumin.2023.120415
language
English
LU publication?
yes
id
c21fefba-36e1-4561-a9f3-54a8208c153e
date added to LUP
2024-02-13 11:47:50
date last changed
2024-02-13 11:50:03
@article{c21fefba-36e1-4561-a9f3-54a8208c153e,
  abstract     = {{<p>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<sub>ext</sub>) at the microscopic level. The excited-state properties, reorganization energy (λ), Gibbs free energy (ΔG), electron coupling matrix elements (V<sub>DA</sub>) and intermolecular charge transfer (ICT) rate dependent on F<sub>ext</sub> are systematically analyzed. The results manifest that F<sub>ext</sub> has apparent positive regulation on the charge separation rate (K<sub>CS</sub>), and V<sub>DA</sub> is the main factor affecting K<sub>CS</sub>. The synergistic effect of solvent and F<sub>ext</sub> 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<sub>ext</sub>. At the same time, F<sub>ext</sub> has a positive effect on the charge transfer rate in tetrahydrofuran (THF) solvent. Considering the charge transfer rate under different solvents and F<sub>ext</sub> intensities, it is found that the solvent and F<sub>ext</sub> play an essential role in determining the K<sub>CS</sub> and charge recombination rate (K<sub>CR</sub>).</p>}},
  author       = {{Guo, Huijie and Wang, Xinyue and Shen, Cong and Ding, Xiaowei and Zhang, Meixia and Pullerits, Tõnu and Song, Peng}},
  issn         = {{0022-2313}},
  keywords     = {{All-small-molecule; External electric field; Intermolecular charge transfer; Solvent effect}},
  language     = {{eng}},
  publisher    = {{Elsevier}},
  series       = {{Journal of Luminescence}},
  title        = {{Regulation of photoinduced charge transfer in all-small-molecule organic solar cells through the synergistic effect of external electric field and solvent}},
  url          = {{http://dx.doi.org/10.1016/j.jlumin.2023.120415}},
  doi          = {{10.1016/j.jlumin.2023.120415}},
  volume       = {{268}},
  year         = {{2024}},
}