Electronic Configuration Tuning of Centrally Extended Non-Fullerene Acceptors Enabling Organic Solar Cells with Efficiency Approaching 19

Tainan Duan; Wanying Feng; Yulu Li; Zhixiang Li; Zhe Zhang; Huazhe Liang; Hongbin Chen; Cheng Zhong; Seonghun Jeong; Changduk Yang; Shanshan Chen; Shirong Lu; Oleg A Rakitin; Chenxi Li; Xiangjian Wan; Bin Kan; Yongsheng Chen

doi:10.1002/anie.202308832

Electronic Configuration Tuning of Centrally Extended Non-Fullerene Acceptors Enabling Organic Solar Cells with Efficiency Approaching 19

Angew Chem Int Ed Engl. 2023 Oct 16;62(42):e202308832. doi: 10.1002/anie.202308832. Epub 2023 Sep 8.

Authors

Tainan Duan^{1

2}, Wanying Feng¹, Yulu Li², Zhixiang Li¹, Zhe Zhang¹, Huazhe Liang¹, Hongbin Chen¹, Cheng Zhong³, Seonghun Jeong⁴, Changduk Yang⁴, Shanshan Chen⁵, Shirong Lu², Oleg A Rakitin⁶, Chenxi Li¹, Xiangjian Wan¹, Bin Kan⁷, Yongsheng Chen¹

Affiliations

¹ State Key Laboratory and Institute of Elemento-Organic Chemistry, The Centre of Nanoscale Science and Technology and Key Laboratory of Functional Polymer Materials, Renewable Energy Conversion and Storage Center (RECAST), College of Chemistry, Nankai University, Tianjin, 300071, China.
² Chongqing Institute of Green and Intelligent Technology, Chongqing School, University of Chinese Academy of Sciences (UCAS Chongqing), Chinese Academy of Sciences, Chongqing, 400714, China.
³ Hubei Key Laboratory on Organic and Polymeric Opto-electronic Materials, College of Chemistry and Molecular Sciences, Wuhan University, Wuhan, 430072, China.
⁴ Department of Energy Engineering, School of Energy and Chemical Engineering, Perovtronics Research Center, Low Dimensional Carbon Materials Center, Ulsan National Institute of Science and Technology (UNIST), Ulsan, 44919, Republic of Korea.
⁵ Key Laboratory of Low-grade Energy Utilization Technologies and Systems, CQU-NUS Renewable Energy Materials & Devices Joint Laboratory, School of Energy & Power Engineering, Chongqing University, Chongqing, 400044, China.
⁶ N. D. Zelinsky Institute of Organic Chemistry Russian Academy of Sciences, 47 Leninsky Prospekt, 119991, Moscow, Russia.
⁷ School of Materials Science and Engineering, National Institute for Advanced Materials, Nankai University, Tianjin, 300350, China.

PMID: 37626468
DOI: 10.1002/anie.202308832

Abstract

In the molecular optimizations of non-fullerene acceptors (NFAs), extending the central core can tune the energy levels, reduce nonradiative energy loss, enhance the intramolecular (donor-acceptor and acceptor-acceptor) packing, facilitate the charge transport, and improve device performance. In this study, a new strategy was employed to synthesize acceptors featuring conjugation-extended electron-deficient cores. Among these, the acceptor CH-BBQ, embedded with benzobisthiadiazole, exhibited an optimal fibrillar network morphology, enhanced crystallinity, and improved charge generation/transport in blend films, leading to a power conversion efficiency of 18.94 % for CH-BBQ-based ternary organic solar cells (OSCs; 18.19 % for binary OSCs) owing to its delicate structure design and electronic configuration tuning. Both experimental and theoretical approaches were used to systematically investigate the influence of the central electron-deficient core on the properties of the acceptor and device performance. The electron-deficient core modulation paves a new pathway in the molecular engineering of NFAs, propelling relevant research forward.

Keywords: Electron-Deficient Central Core; Electronic Configuration Tuning; Molecular Dynamics Simulations; Non-Fullerene Acceptor; Organic Solar Cells.

Abstract

Grants and funding