Parsa Saeed, Zobia Irshad, Riaz Hussain, Rao Aqil Shehzad, Hany W. Darwish, Muhammad Adnan
{"title":"Structural engineering of fluorene-based fused-ring containing molecular acceptors for efficient organic photovoltaics","authors":"Parsa Saeed, Zobia Irshad, Riaz Hussain, Rao Aqil Shehzad, Hany W. Darwish, Muhammad Adnan","doi":"10.1007/s11224-025-02654-9","DOIUrl":null,"url":null,"abstract":"<div><p>Tilde-shaped non-fullerene acceptors based on 9-dioctylfluorene[2,3-b]benzo[d]thiophene (BTF) fused-ring backbones and 1,1-dicyano-methylene-3-indanone (IC) end groups were designed and investigated for organic solar cells (OSCs). A series of BTFIC derivatives (GM1-GM8) was characterized using density functional theory (DFT) and time-dependent DFT to explore their structural, electronic, and optical properties. The designed molecules exhibit deeper HOMO levels, higher extinction coefficients, and favorable charge transport parameters compared to the reference molecule. Among them, GM4 exhibits the smallest optical gap (2.05 eV) and strong absorption, resulting in efficient charge transfer in the GM4/PTB7-Th blend. These results demonstrate that rational modification of BTFIC acceptors can effectively tune optoelectronic properties, providing promising strategies for the development of high-performance OSC materials.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 5","pages":"2379 - 2404"},"PeriodicalIF":2.3000,"publicationDate":"2025-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s11224-025-02654-9","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Tilde-shaped non-fullerene acceptors based on 9-dioctylfluorene[2,3-b]benzo[d]thiophene (BTF) fused-ring backbones and 1,1-dicyano-methylene-3-indanone (IC) end groups were designed and investigated for organic solar cells (OSCs). A series of BTFIC derivatives (GM1-GM8) was characterized using density functional theory (DFT) and time-dependent DFT to explore their structural, electronic, and optical properties. The designed molecules exhibit deeper HOMO levels, higher extinction coefficients, and favorable charge transport parameters compared to the reference molecule. Among them, GM4 exhibits the smallest optical gap (2.05 eV) and strong absorption, resulting in efficient charge transfer in the GM4/PTB7-Th blend. These results demonstrate that rational modification of BTFIC acceptors can effectively tune optoelectronic properties, providing promising strategies for the development of high-performance OSC materials.
期刊介绍：
Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry.
We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
