Synthetic Metals最新文献

{"title":"Solution processable fluorene-based hole transporting materials for high-efficiency OLEDs","authors":"Kiran Kishore Kesavan ,&nbsp;Hsun Lee ,&nbsp;Shahnawaz ,&nbsp;Sujith Sudheendran Swyamprabha ,&nbsp;Daiva Tavgeniene ,&nbsp;Dovydas Blazevicius ,&nbsp;Gintare Krucaite ,&nbsp;Jayakumar Jayachandran ,&nbsp;Sandhya Rani Nayak ,&nbsp;Sivakumar Vaidyanathan ,&nbsp;Saulius Grigalevicius ,&nbsp;Jwo-Huei Jou","doi":"10.1016/j.synthmet.2025.117921","DOIUrl":"10.1016/j.synthmet.2025.117921","url":null,"abstract":"<div><div>Organic light-emitting diodes (OLEDs) rely on efficient charge transport layers to optimize device performance, stability, and overall efficiency. One of the critical components in OLED architecture is the hole-transporting layer (HTL), which facilitates efficient hole injection and transport while maintaining thermal and morphological stability. Traditional hole-transporting materials (HTMs), such as <em>N</em>,<em>N</em>'-diphenyl-<em>N</em>,<em>N</em>'-bis(1-naphthyl)-1,1′-biphenyl-4,4′-diamine (NPB), are widely used; however, their limitations, including moderate thermal stability and suboptimal energy level alignment, necessitate the development of new HTMs with improved properties. To address this challenge, we designed and synthesized three novel fluorene-based HTMs: 10-hexyl-3-(2,7-diphenylfluoren-9-ylmethylene)phenothiazine (<strong>DM258</strong>), 10-hexyl-3-[2,7-di(4-fluorophenyl)fluoren-9-ylmethylene]phenothiazine (<strong>DM259</strong>), and 10-hexyl-3-[2,7-di(9-ethylcarbazolyl-3-yl)fluoren-9-ylmethylene]phenothiazine (<strong>DM260</strong>). These compounds feature a phenothiazine-fluorene core with an aliphatic chain attached to the phenothiazine unit, designed to enhance solubility and promote the formation of stable amorphous layers for solution-processed OLEDs. During this study, we investigated how different substituents on the fluorene core (benzene, fluorobenzene, and carbazole) influence the thermal, photophysical, and charge transport properties. The synthesized materials demonstrated excellent thermal stability, with decomposition temperatures exceeding 310 °C and glass transition temperatures above 100 °C, and atomic force microscopy confirmed the formation of uniform, pinhole-free films. Their HOMO-LUMO energy levels were well-suited for hole transport, and their sufficiently high triplet energy levels effectively prevented energy back-transfer, confining excitons within the emissive layer. These characteristics make them promising candidates for achieving balanced and efficient charge transport. The performance of these materials was evaluated in OLED devices, with <strong>DM260</strong> exhibiting significant efficiency improvements. Compared to NPB-based devices, the external quantum efficiency (EQE) increased from 6.5 % to 11.4 %, power efficacy (PE) improved from 17.3 to 26.8 lm/W, and current efficacy (CE) rose from 20.6 to 34.6 cd/A at 100 cd/m². Additionally, <strong>DM260</strong> achieved the lowest operating voltages across various luminance levels (100, 1000, and 10,000 cd/m²), ensuring efficient charge transport with minimal energy loss. These findings highlight the critical role of molecular design in optimizing charge injection and transport, demonstrating the potential of fluorene-based HTMs for efficient solution-processed OLEDs.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"314 ","pages":"Article 117921"},"PeriodicalIF":4.6,"publicationDate":"2025-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144723615","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tailoring hybridization of the anthracene core in π-extended triarylamine conjugated molecules for nonlinear optical properties: Prominence of the dipole moment","authors":"Houda El Karout ,&nbsp;Lionel Sanguinet ,&nbsp;Anna Migalska-Zalas ,&nbsp;Ali Jaber ,&nbsp;Elias Akoury ,&nbsp;Bouchta Sahraoui ,&nbsp;Philippe Blanchard ,&nbsp;Ali Yassin","doi":"10.1016/j.synthmet.2025.117920","DOIUrl":"10.1016/j.synthmet.2025.117920","url":null,"abstract":"<div><div>This study explores the second- and third-order nonlinear optical (NLO) properties of two π-conjugated organic chromophores, <strong>A7</strong> and <strong>HA8</strong>, designed with extended donor-acceptor architectures. The chromophores were synthesized by symmetrically connecting electron-rich triarylamine groups to the strong electron-accepting tetracyanobutadiene system through a thiophene linker. The two molecules differ predominantly in the hybridization state of the central anthracene core—fully aromatic anthracene in <strong>A7</strong> and partially reduced, nonplanar dihydroanthracene in <strong>HA8</strong>. Theoretical modeling, employing density functional theory (DFT) and coulomb-attenuating methods, indicated significant conformational and dipole moment differences: <strong>A7</strong> adopts a small dominant <em>syn</em> conformation with high dipole moment (21.8 D), while <strong>HA8</strong> exists principally in <em>anti</em> conformation with a lower dipole moment (11.34 D) showing however, intense HOMO→LUMO intramolecular charge transfers. Thorough spectroscopic analyses (1D and 2D NMR, UV–Vis absorption, electrochemistry) and nonlinear optical evaluations (Z-scan in solution and Maker fringe in thin films) corroborated theoretical predictions. <strong>A7</strong> exhibited superior NLO properties in solution due to its higher dipole moment. Conversely, <strong>HA8</strong> demonstrated enhanced second- and third-harmonic generation in thin films only, surpassing conventional materials like Quartz and Silica. These findings underline the importance of molecular dipole moment and spatial arrangement control via core hybridization, offering a valuable strategy for designing advanced organic materials for NLO applications.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"314 ","pages":"Article 117920"},"PeriodicalIF":4.6,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144738233","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and characterization of stereo- and regioregular self-doped PEDOT bearing phosphonic acid groups","authors":"Yuta Otake,&nbsp;Toru Amaya","doi":"10.1016/j.synthmet.2025.117922","DOIUrl":"10.1016/j.synthmet.2025.117922","url":null,"abstract":"<div><div>A stereo- and regioregular self-doped poly(3,4-ethylenedioxythiophene) (PEDOT) was synthesized via oxidative polymerization of a chiral <em>C</em>₂-symmetric monomer bearing two phosphonic acid groups. The phosphonic acid moieties function as internal dopants and offer advantages over conventional sulfonic acids, including milder acidity and strong binding affinity to metal oxides. The use of a <em>C</em>₂-symmetric monomer enables the formation of a polymer with well-defined stereo- and regioregularity. The polymer film obtained from the chiral self-doped PEDOT bearing phosphonic acid moieties exhibited an electrical conductivity of 0.11 S/cm. Circular dichroism (CD) measurements revealed a backbone-induced chiroptical response in a toluene solution of its long-chain alkylammonium salt, indicating effective chirality transfer from the side chains to the π-conjugated main chain. This work represents a successful example of a self-doped chiral PEDOT-type polymer that combines both covalently attached chiral side chains and controlled stereo- and regioregularity, providing new opportunities for the design of functional chiral conductive materials with tunable optoelectronic properties.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"314 ","pages":"Article 117922"},"PeriodicalIF":4.6,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144723616","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fluorinated quinoxaline-dithienopyrrole donor-acceptor copolymers: Probing structure-property relationships via integrated experimental and theoretical analysis","authors":"Bakhet A. Alqurashy ,&nbsp;Bader M. Altayeb ,&nbsp;Ahmed Iraqi ,&nbsp;Bouzid Gassoumi ,&nbsp;Sahbi Ayachi","doi":"10.1016/j.synthmet.2025.117923","DOIUrl":"10.1016/j.synthmet.2025.117923","url":null,"abstract":"<div><div>Two donor-acceptor (D-A) semiconducting copolymers, <strong>PDTPQx0F</strong> and <strong>PDTPQx2F,</strong> were synthesized <em>via</em> the Stille coupling reaction. The copolymers comprise dithienopyrrole (a strong electron-donating moiety) paired with quinoxaline derivatives that are either non-fluorinated or fluorinated (electron-accepting units). Such materials demonstrate significant potential for optoelectronic device applications due to their tailored electronic and optical properties. A comprehensive characterization technique, including UV-Vis spectroscopy, ¹H NMR, CV, GPC, TGA and XRD, were employed to examine their thermal stability, electrochemical behaviour, optical properties, and molecular organization in the solid-state. The impact of incorporating two fluorine atoms into the quinoxaline unit was systematically investigated. Both copolymers exhibited excellent thermal stability, with decomposition temperatures exceeding 410 °C. The non-fluorinated compound exhibited an optical bandgap (E_g^opt) of 1.77 eV and a HOMO energy level of −5.0 eV. Interestingly, the fluorinated compound (<strong>PDTPQx2F</strong>) exhibited a narrower E_g^opt of 1.60 eV and a comparable HOMO level, attributed to its higher molecular weight (12100 Da) compared to <strong>PDTPQx0F</strong> (8500 Da). XRD analysis revealed that fluorination significantly enhances molecular organization by promoting stronger π-π stacking interactions between polymer chains in the solid state. This enhanced ordering highlights the critical role of fluorine substitution in modulating the structural and electronic properties of D-A copolymers for advanced optoelectronic applications. Additionally, DFT calculations were performed to predict the optical properties of the studied compounds. Advanced theoretical analyses, including RDG, ELF, and QTAIM-NCI, were utilized to investigate the interactions within these compounds.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"314 ","pages":"Article 117923"},"PeriodicalIF":4.0,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144704185","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tailored phase separation in P3HT:PS blends for enhanced synaptic performance in organic electrochemical transistors","authors":"Seung Hwan Chung ,&nbsp;Jeong Hye Song ,&nbsp;Won Woo Lee ,&nbsp;Hocheon Yoo ,&nbsp;Hyo-Ryoung Lim ,&nbsp;Eun Kwang Lee","doi":"10.1016/j.synthmet.2025.117919","DOIUrl":"10.1016/j.synthmet.2025.117919","url":null,"abstract":"<div><div>Organic electrochemical transistors (OECTs) are operated by the activity of the channel layer due to ion injection of the electrolyte. Currently, they are widely used in sensors, flexible, and wearable applications. OECTs have the potential to simulate synaptic model neuromorphic computing because they possess memory capabilities to express different states and can also be utilized as reservoir computing (RC) systems. Traditionally, OECTs face challenges with low mobility and the rapid return of ions to the electrolyte in the off state, which affects their synaptic properties. The blended P3HT:PS film significantly outperformed the pristine P3HT film, exhibiting a five-fold increase in performance and a high <em>µC</em>* value of 95.74 F cm⁻¹ V⁻¹ s⁻¹ . Its enhanced crystallinity contributed to sharper transfer curves and enhanced electrical properties. The film also demonstrated improved synaptic behavior, exhibiting a stronger paired-pulse facilitation (PPF) effect and delayed ion back diffusion. Long-term memory (LTM) retention reached 55.25 % after 1000 s, representing a 1.4-fold improvement over the pristine film (39.36 %). In RC tests, 4-bit sequences (1100 vs. 0011) yielded distinct change of excitatory postsynaptic current (ΔEPSC) values (−0.21 µA vs. −0.58 µA), confirming effective signal processing. These findings establish OECT-based devices as promising candidates for neuromorphic computing.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"314 ","pages":"Article 117919"},"PeriodicalIF":4.0,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144713900","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A concise and efficient solution method for the preparation of high performance electrochromic peryleneimide derivative/Cu2O hybrid films","authors":"Yuhao Lu ,&nbsp;Mi Ouyang ,&nbsp;Bowen Tao ,&nbsp;Qiqi Hua ,&nbsp;Weijun Li ,&nbsp;Wenjing Wu ,&nbsp;Ru Bai ,&nbsp;Junlei Liu ,&nbsp;Ling Zhang ,&nbsp;Xiaojing Lv ,&nbsp;Cheng Zhang","doi":"10.1016/j.synthmet.2025.117918","DOIUrl":"10.1016/j.synthmet.2025.117918","url":null,"abstract":"<div><div>The preparation of high-performance films through a simple and low-cost route has been one of the goals pursued in the field of electrochromism (EC). As a common n-type organic dye, perylimide derivatives have been attracting attention due to their advantages such as multi-colors change, fast switch time and high optical contrast. However, their inferior solubility and stability limit the wide application of these compounds. In this work, the hybridized films of PDI-COOH Cu₂O@ and PCl-COOH Cu₂O@ were obtained using a simple solution method by immersing the Cu₂O films obtained via electrodeposition in water-soluble perylimide derivatives PDI-COOH and PCl-COOH. The ligand-metal binding via coordination bond and intermolecular π-π stacking were determined by Fourier-transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), scanning electron microscopy (SEM). Besides, the two films exhibited reversible redox activity and cathodic electrochromic properties from pink to purple (-0.7 V). Notably, the PDI-COOHCu₂O@ hybrid films show faster switching time (6.29 s for coloring and 4.94 s for bleaching), better stability (93.63 %) contrast retention after 1800 cycles), lower driving voltage (-0.7 V∼0.4 V) and higher coloring efficiency (271.18 cm²/C). This method of constructing organic-inorganic hybrid electrochromic materials using coordination bonds provides an effective strategy to facilitate the large-scale and low-cost production of functional thin films. The method to construct organic-inorganic hybrid electrochromic materials using coordination bonds provides an effective and convenient strategy to facilitate the large-scale and low-cost production of functional films.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"314 ","pages":"Article 117918"},"PeriodicalIF":4.0,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144662470","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of electrochromic properties of asymmetric alkylated viologen for all-in-one gel-based device for smart window application","authors":"Amit Kumar,&nbsp;Amarjeet Kaur","doi":"10.1016/j.synthmet.2025.117917","DOIUrl":"10.1016/j.synthmet.2025.117917","url":null,"abstract":"<div><div>Here in this work, we report the synthesis and electrochromic features of an asymmetric alkylated viologen i.e. 1-benzyl-1′-pentyl-[4,4′-bipyridine]-1,1′-diium bromide (AS-BNZ-P Vio) for smart window applications. This material has been synthesized from its basic unit i.e. 4,4’- bipyridine by attaching pentyl and benzyl units to it. To ensure the successful synthesis, the compound has been characterized by nuclear magnetic resonance(NMR) and Fourier transform infrared (FTIR) spectroscopy. AS-BNZ-P Vio has been disseminated in a polyvinyl alcohol (PVA) gel matrix along with a ferro-ferricyanide redox mediator sandwiched between two FTO-coated glasses for the fabrication of an electrochromic device to investigate the real-time application. Using cyclic voltammetry, chronoamperometry and in situ UV–vis spectroscopy, the electrochemical behavior and electrochromic features of the fabricated device were explored. The fabricated all-in-one gel-based device is found to be working efficiently in numerous wavelength regions with an optical contrast of 67 % (359 nm), 70.5 % (466 nm), and 70.6 % (650 nm), 82.3 % at 750 nm and a coloration efficiency of 126.6 cm²/C. The device exhibits a retention of 52 % and 61 % of its initial amount in terms of optical contrast and current density, respectively. The device has a quick time response of 3.0/0.3 s for its coloration/bleaching process. Such an all-in-one gel-based Electrochromic (EC) device with superior coloration efficiency and rapid response time has significant potential for the future of device applications.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"314 ","pages":"Article 117917"},"PeriodicalIF":4.0,"publicationDate":"2025-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144655494","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Corrigendum to “Design of new first and fifth generation OLED emitters by doping 12,12-dimethyl-7-phenyl-7,12-dihydrobenzo[a]acridine-3-carbonitrile (BACN): DFT study” [Synth. Met. 312 (2025) 117879]","authors":"Pierre Ferdinand Bissi Nyandou ,&nbsp;Patrick Noudem ,&nbsp;Côme Damien Désiré Mveme ,&nbsp;David Fouejio ,&nbsp;Serge Sylvain Zekeng","doi":"10.1016/j.synthmet.2025.117916","DOIUrl":"10.1016/j.synthmet.2025.117916","url":null,"abstract":"","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"313 ","pages":"Article 117916"},"PeriodicalIF":4.0,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144714393","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhanced stability and performance of PEDOT:PSS films with bi-metallic nanoparticles for room-temperature ethanol gas sensors devices","authors":"Luana Wouk ,&nbsp;Amanda Figueiredo Pereira ,&nbsp;Marcelo Eising ,&nbsp;Joao Paulo Araújo Souza ,&nbsp;Maria Luiza Miranda Rocco ,&nbsp;Lucimara Stolz Roman ,&nbsp;Marcela Mohallem Oliveira","doi":"10.1016/j.synthmet.2025.117911","DOIUrl":"10.1016/j.synthmet.2025.117911","url":null,"abstract":"<div><div>This work presents the development of ethanol vapor sensors operating at room temperature, based on Poli(3,4-etilenodioxitiofeno) poliestireno sulfonato (PEDOT:PSS) films modified with bimetallic silver (Ag) and gold (Au) nanoparticles (Np) deposited in a multilayer structure. The devices made with the Ag-2/Au-3/PEDOT:PSS configuration showed superior performance, with a response of 43.1 %, response time of 48 s and recovery time of 78 s, compared to the pure PEDOT:PSS film, with a response of 40 %, 88 s and 132 s, respectively. Morphological analysis by Scanning Electron Microscopy indicated average particle sizes of 5.1 nm (Ag-2/Au-3) and 3.7 nm (Au⁻³/Ag⁻²), while UV-Vis spectroscopy revealed plasmon resonance peaks at 540 nm and 542 nm. X-ray diffraction confirmed the presence of crystalline Ag and Au phases. NEXAFS spectra at the sulphur K-edge revealed a longer electronic delocalization time for Ag⁻²/Au⁻³ (up to 10.15 fs), associated with the lower orientation of the PEDOT chain and, consequently, greater interaction with ethanol. Illumination with a 2 V white Light-Emitting Diode led to a 74 % increase in detection response and greater stability, with degradation of only 5 % after 10 cycles, compared to 17 % without illumination. Adopting a thermal route for nanoparticle synthesis, rather than the chemical route, resulted in a slight increase in sensory response, attributed to the reduction in particle size. The results highlight the bimetallic nanoparticles and plasmonic excitation in improving the sensitivity and stability of the sensors.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"313 ","pages":"Article 117911"},"PeriodicalIF":4.0,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144604109","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational design of BODIPY-based donor-acceptor-donor molecules for enhanced organic solar cells: A DFT and TD-DFT study","authors":"Adel Alhowyan ,&nbsp;Wael A. Mahdi ,&nbsp;Ahmed Obaidullah","doi":"10.1016/j.synthmet.2025.117910","DOIUrl":"10.1016/j.synthmet.2025.117910","url":null,"abstract":"<div><div>Developing donor-acceptor-donor (D-A-D) molecular structures is essential in advancing organic solar cell technology due to their ability to enhance photovoltaic performance. Recently, Ting Wei and colleagues synthesized a small molecular D-A-D structure (BP-R) derived from the BODIPY skeleton and demonstrated its effectiveness in organic solar cells. Inspired by this work, we designed new BODIPY-based D-A-D structures and computationally evaluated the effect of the new electron-donating units. The structures developed in this work consist of the central BODIPY core, which is attached to the electron-donating groups of cyclopentadithiophene (CPDT), dithieno[3,2-b:2′,3′-<em>d</em>]pyrrole (DTP), and dithienosilole (DTS) from positions 3,5 and 8. We analyzed the optical and electronic properties of these new structures using Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT). Compared with BP-R, our designed molecules showed lower energy gaps, red-shifted absorption spectra, and improved light harvesting efficiency, and BP-DTS emerged as the most promising candidate. This study paves the way for the rational design of advanced BODIPY-based materials to optimize the efficiency and stability of organic solar cells.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"314 ","pages":"Article 117910"},"PeriodicalIF":4.0,"publicationDate":"2025-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144696923","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}