Kheffache Djaffar, Goudjil Manal, Guemmour Hind, Rekis Maammar
Laboratory of Applied Chemistry and Materials (LabCAM), University of M'hamed Bougara of Boumerdes, Avenue de l'Indépendance Boumerdes, 35000. Boumerdes, Bougara, Algeria.
Theoretical Chemistry and Computational Photonics Laboratory, Faculty of Chemistry, USTHB, Bab-Ezzouar, Algiers, Algeria.
J Fluoresc. 2025 Jun 12. doi: 10.1007/s10895-025-04404-w.
A novel series of dithienosilole-based D-A-π-A sensitizers was designed for potential application in organic photovoltaic devices by modifying the auxiliary acceptor in the reference dye B-87. Several π-extended electron-withdrawing acceptors, such as benzobisthiadiazole (BBT), thiadiazolobenzotriazole (TBT), thiadiazoloquinoxaline (TQX), pyrazinoquinoxaline (PQX), naphthothiadiazole (NTD), and naphthotriazole (NTA), were investigated for their impact on photovoltaic performance. Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) calculations were employed to analyze optical and photophysical properties, considering key photovoltaic parameters such as light harvesting efficiency (LHE), injection driving force ([Formula: see text]), free energy of regeneration ([Formula: see text]), and open circuit voltage (V). Additional analyses were conducted on the geometries, electronic structures, and absorption spectra of all dyes adsorbed onto the (TiO) anatase cluster. While π-extended auxiliary acceptors generally lowers the HOMO-LUMO gap and broadens absorption, it also reduces intramolecular charge transfer and increase electron trapping. Notably, BBT, TBT, TQX, PQX, and NTD negatively affect charge transfer, leading to weakened photovoltaic performance, particularly a reduced Voc. The designed dye, featuring the π-extended acceptor naphthotriazole (NTA), demonstrates strong potential for DSSC applications due to its enhanced optoelectronic properties and efficient intramolecular charge transfer.
通过修饰参考染料B-87中的辅助受体，设计了一系列基于二噻吩并硅杂环戊二烯的D-A-π-A敏化剂，用于有机光伏器件的潜在应用。研究了几种π-扩展吸电子受体，如苯并双噻二唑（BBT）、噻二唑并苯并三唑（TBT）、噻二唑并喹喔啉（TQX）、吡嗪并喹喔啉（PQX）、萘并噻二唑（NTD）和萘并三唑（NTA）对光伏性能的影响。采用密度泛函理论（DFT）和含时密度泛函理论（TD-DFT）计算来分析光学和光物理性质，考虑了诸如光捕获效率（LHE）、注入驱动力（[公式：见原文]）、再生自由能（[公式：见原文]）和开路电压（V）等关键光伏参数。对吸附在（TiO）锐钛矿簇上的所有染料的几何结构、电子结构和吸收光谱进行了额外分析。虽然π-扩展辅助受体通常会降低HOMO-LUMO能隙并拓宽吸收，但它也会减少分子内电荷转移并增加电子捕获。值得注意的是，BBT、TBT、TQX、PQX和NTD对电荷转移有负面影响，导致光伏性能减弱，特别是Voc降低。所设计的染料以π-扩展受体萘并三唑（NTA）为特征，由于其增强的光电性能和有效的分子内电荷转移，在染料敏化太阳能电池应用中显示出强大的潜力。
