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Photoinduced Charge Transfer at the D/A Interfaces of Isomerized DSMAs Regulated through an External Electric Field

Guo, Huijie ; Li, Jingping ; Ding, Xiaowei ; Zhang, Meixia ; Pullerits, Tõnu LU and Song, Peng (2025) In Journal of Physical Chemistry A 129(28). p.6198-6210
Abstract

Developing novel organic photovoltaic materials for organic solar cells (OSCs) requires precise characterization of their charge transfer states to optimize the photoinduced charge transfer mechanisms within the photoactive layer. The microscopic photoelectric properties of the S-shaped (DYA-I-S) and O-shaped (DYA-I-O) conformations of dimeric small molecule acceptors (DSMAs) are analyzed through density functional theory (DFT) calculations. The results indicated that the S-shaped conformation of DSMA exhibits significant advantages in planarity, energy gap, reorganization energy (λ), spectral red shift, and oscillator strength (f). Furthermore, D18 is used as a donor to construct the heterojunction interface, and the D18/DYA-I-S... (More)

Developing novel organic photovoltaic materials for organic solar cells (OSCs) requires precise characterization of their charge transfer states to optimize the photoinduced charge transfer mechanisms within the photoactive layer. The microscopic photoelectric properties of the S-shaped (DYA-I-S) and O-shaped (DYA-I-O) conformations of dimeric small molecule acceptors (DSMAs) are analyzed through density functional theory (DFT) calculations. The results indicated that the S-shaped conformation of DSMA exhibits significant advantages in planarity, energy gap, reorganization energy (λ), spectral red shift, and oscillator strength (f). Furthermore, D18 is used as a donor to construct the heterojunction interface, and the D18/DYA-I-S interface exhibited charge transfer states originating from different excitation sites. Using Marcus theory, we also explore the influence of the external electric field (Fext) on the photoinduced charge transfer properties of the D18/DSMAs parallel-stacking interfaces. Notably, the D18/DYA-I-S interface exhibits a higher charge separation rate (kCS), with Fext exerting a more pronounced influence on its kCS. This study reveals the impact of molecular conformational isomerization and Fext modulation on the photoinduced charge transfer process, providing valuable insights for optimizing the OSCs performance.

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author
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organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Physical Chemistry A
volume
129
issue
28
pages
13 pages
publisher
The American Chemical Society (ACS)
external identifiers
  • scopus:105010006917
  • pmid:40622237
ISSN
1089-5639
DOI
10.1021/acs.jpca.5c00117
language
English
LU publication?
yes
additional info
Publisher Copyright: © 2025 American Chemical Society.
id
52389325-2d55-4bdb-a35b-d0705b2c18fd
date added to LUP
2025-10-28 17:11:41
date last changed
2025-12-23 22:36:36
@article{52389325-2d55-4bdb-a35b-d0705b2c18fd,
  abstract     = {{<p>Developing novel organic photovoltaic materials for organic solar cells (OSCs) requires precise characterization of their charge transfer states to optimize the photoinduced charge transfer mechanisms within the photoactive layer. The microscopic photoelectric properties of the S-shaped (DYA-I-S) and O-shaped (DYA-I-O) conformations of dimeric small molecule acceptors (DSMAs) are analyzed through density functional theory (DFT) calculations. The results indicated that the S-shaped conformation of DSMA exhibits significant advantages in planarity, energy gap, reorganization energy (λ), spectral red shift, and oscillator strength (f). Furthermore, D18 is used as a donor to construct the heterojunction interface, and the D18/DYA-I-S interface exhibited charge transfer states originating from different excitation sites. Using Marcus theory, we also explore the influence of the external electric field (F<sub>ext</sub>) on the photoinduced charge transfer properties of the D18/DSMAs parallel-stacking interfaces. Notably, the D18/DYA-I-S interface exhibits a higher charge separation rate (k<sub>CS</sub>), with F<sub>ext</sub> exerting a more pronounced influence on its k<sub>CS</sub>. This study reveals the impact of molecular conformational isomerization and F<sub>ext</sub> modulation on the photoinduced charge transfer process, providing valuable insights for optimizing the OSCs performance.</p>}},
  author       = {{Guo, Huijie and Li, Jingping and Ding, Xiaowei and Zhang, Meixia and Pullerits, Tõnu and Song, Peng}},
  issn         = {{1089-5639}},
  language     = {{eng}},
  number       = {{28}},
  pages        = {{6198--6210}},
  publisher    = {{The American Chemical Society (ACS)}},
  series       = {{Journal of Physical Chemistry A}},
  title        = {{Photoinduced Charge Transfer at the D/A Interfaces of Isomerized DSMAs Regulated through an External Electric Field}},
  url          = {{http://dx.doi.org/10.1021/acs.jpca.5c00117}},
  doi          = {{10.1021/acs.jpca.5c00117}},
  volume       = {{129}},
  year         = {{2025}},
}