On the role of asymmetric molecular geometry in high-performance organic solar cells

Jinfeng Huang, Tianyi Chen, Le Mei, Mengting Wang, Yuxuan Zhu, Jiting Cui, Yanni Ouyang, Youwen Pan, Zhaozhao Bi, Wei Ma, Zaifei Ma, Haiming Zhu, Chunfeng Zhang, Xian-Kai Chen (), Hongzheng Chen () and Lijian Zuo ()
Additional contact information
Jinfeng Huang: Zhejiang University
Tianyi Chen: Zhejiang University
Le Mei: City University of Hong Kong
Mengting Wang: Zhejiang University
Yuxuan Zhu: Donghua University
Jiting Cui: Zhejiang University
Yanni Ouyang: Nanjing University
Youwen Pan: Zhejiang University
Zhaozhao Bi: Xi’an Jiaotong University, Xi’an Jiaotong University
Wei Ma: Xi’an Jiaotong University, Xi’an Jiaotong University
Zaifei Ma: Donghua University
Haiming Zhu: Zhejiang University
Chunfeng Zhang: Nanjing University
Xian-Kai Chen: Soochow University
Hongzheng Chen: Zhejiang University
Lijian Zuo: Zhejiang University

Nature Communications, 2024, vol. 15, issue 1, 1-11

Abstract: Abstract Although asymmetric molecular design has been widely demonstrated effective for organic photovoltaics (OPVs), the correlation between asymmetric molecular geometry and their optoelectronic properties is still unclear. To access this issue, we have designed and synthesized several symmetric-asymmetric non-fullerene acceptors (NFAs) pairs with identical physical and optoelectronic properties. Interestingly, we found that the asymmetric NFAs universally exhibited increased open-circuit voltage compared to their symmetric counterparts, due to the reduced non-radiative charge recombination. From our molecular-dynamic simulations, the asymmetric NFA naturally exhibits more diverse molecular interaction patterns at the donor (D):acceptor (A) interface as compared to the symmetric ones, as well as higher D:A interfacial charge-transfer state energy. Moreover, it is observed that the asymmetric structure can effectively suppress triplet state formation. These advantages enable a best efficiency of 18.80%, which is one of the champion results among binary OPVs. Therefore, this work unambiguously demonstrates the unique advantage of asymmetric molecular geometry, unveils the underlying mechanism, and highlights the manipulation of D:A interface as an important consideration for future molecular design.

Date: 2024
References: View references in EconPapers View complete reference list from CitEc
Citations: View citations in EconPapers (1)

Downloads: (external link)
https://www.nature.com/articles/s41467-024-47707-5 Abstract (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:15:y:2024:i:1:d:10.1038_s41467-024-47707-5

Ordering information: This journal article can be ordered from
https://www.nature.com/ncomms/

DOI: 10.1038/s41467-024-47707-5

Access Statistics for this article

Nature Communications is currently edited by Nathalie Le Bot, Enda Bergin and Fiona Gillespie

More articles in Nature Communications from Nature
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().