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Regulation of organic solar cells performance through external electric field : From charge transfer mechanisms to photovoltaic properties

Guo, Huijie ; Wang, Xinyue ; Zhang, Meixia ; Pullerits, Tõnu LU and Song, Peng (2025) In Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 325.
Abstract

In organic solar cells (OSCs), comprehending the charge transfer mechanism at D/A interfaces is crucial for photoinduced charge generation and enhancing power conversion efficiency (PCE). The charge transfer mechanism and photovoltaic performance of the parallel stacking interface configuration of the PTQ10 polymer donor and T2EH non-fullerene acceptor (NFA) are systematically studied at the microscopic scale. The analysis of the electron-hole distribution of the PTQ10/T2EH excited states revealed the presence of multiple charge excitation modes and charge transfer pathways. Using Marcus theory, we examine the charge separation rate (KCS) of PTQ10/T2EH under external electric field (Fext) modulation, and it is... (More)

In organic solar cells (OSCs), comprehending the charge transfer mechanism at D/A interfaces is crucial for photoinduced charge generation and enhancing power conversion efficiency (PCE). The charge transfer mechanism and photovoltaic performance of the parallel stacking interface configuration of the PTQ10 polymer donor and T2EH non-fullerene acceptor (NFA) are systematically studied at the microscopic scale. The analysis of the electron-hole distribution of the PTQ10/T2EH excited states revealed the presence of multiple charge excitation modes and charge transfer pathways. Using Marcus theory, we examine the charge separation rate (KCS) of PTQ10/T2EH under external electric field (Fext) modulation, and it is clarified that reorganization energy (λ) is the main factor that affects the KCS. Our results show that Fext has a positive impact on the photovoltaic properties of PTQ10/T2EH thin films, as evidenced by the modulation of the open circuit voltage (VOC), voltage loss (VLOSS) and fill factor (FF). Overall, this study provides valuable theoretical insights for Fext to accelerate the charge separation process and enhance photovoltaic efficiency.

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author
; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Charge transfer mechanisms, External electric field, Organic solar cells, Photovoltaic properties
in
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
volume
325
article number
125058
publisher
Elsevier
external identifiers
  • pmid:39226669
  • scopus:85202869225
ISSN
1386-1425
DOI
10.1016/j.saa.2024.125058
language
English
LU publication?
yes
id
d039683d-5054-411b-8c54-97dc7c552482
date added to LUP
2024-11-13 15:06:13
date last changed
2025-07-10 11:24:47
@article{d039683d-5054-411b-8c54-97dc7c552482,
  abstract     = {{<p>In organic solar cells (OSCs), comprehending the charge transfer mechanism at D/A interfaces is crucial for photoinduced charge generation and enhancing power conversion efficiency (PCE). The charge transfer mechanism and photovoltaic performance of the parallel stacking interface configuration of the PTQ10 polymer donor and T2EH non-fullerene acceptor (NFA) are systematically studied at the microscopic scale. The analysis of the electron-hole distribution of the PTQ10/T2EH excited states revealed the presence of multiple charge excitation modes and charge transfer pathways. Using Marcus theory, we examine the charge separation rate (K<sub>CS</sub>) of PTQ10/T2EH under external electric field (F<sub>ext</sub>) modulation, and it is clarified that reorganization energy (λ) is the main factor that affects the K<sub>CS</sub>. Our results show that F<sub>ext</sub> has a positive impact on the photovoltaic properties of PTQ10/T2EH thin films, as evidenced by the modulation of the open circuit voltage (V<sub>OC</sub>), voltage loss (V<sub>LOSS</sub>) and fill factor (FF). Overall, this study provides valuable theoretical insights for F<sub>ext</sub> to accelerate the charge separation process and enhance photovoltaic efficiency.</p>}},
  author       = {{Guo, Huijie and Wang, Xinyue and Zhang, Meixia and Pullerits, Tõnu and Song, Peng}},
  issn         = {{1386-1425}},
  keywords     = {{Charge transfer mechanisms; External electric field; Organic solar cells; Photovoltaic properties}},
  language     = {{eng}},
  publisher    = {{Elsevier}},
  series       = {{Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy}},
  title        = {{Regulation of organic solar cells performance through external electric field : From charge transfer mechanisms to photovoltaic properties}},
  url          = {{http://dx.doi.org/10.1016/j.saa.2024.125058}},
  doi          = {{10.1016/j.saa.2024.125058}},
  volume       = {{325}},
  year         = {{2025}},
}