Synthetic Metals最新文献

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A tris-buffer appended Schiff base as a fluorescent probe for Al3+ and its potential application in Zebrafish imaging 三缓冲液附加希夫碱作为Al3+荧光探针及其在斑马鱼成像中的潜在应用
IF 4 3区 材料科学
Synthetic Metals Pub Date : 2025-04-03 DOI: 10.1016/j.synthmet.2025.117870
R. Bhaskar , Pranati Somkuwar , Mathumitha Babu , Mary Ann , Vasantham Raju , S. Abdul Majeed , S.K. Ashok Kumar
{"title":"A tris-buffer appended Schiff base as a fluorescent probe for Al3+ and its potential application in Zebrafish imaging","authors":"R. Bhaskar ,&nbsp;Pranati Somkuwar ,&nbsp;Mathumitha Babu ,&nbsp;Mary Ann ,&nbsp;Vasantham Raju ,&nbsp;S. Abdul Majeed ,&nbsp;S.K. Ashok Kumar","doi":"10.1016/j.synthmet.2025.117870","DOIUrl":"10.1016/j.synthmet.2025.117870","url":null,"abstract":"<div><div>Aluminum (Al) levels in living organisms and the environment are vital to human health and the environment. Therefore, a rapid and susceptible probe for detecting Al<sup>3+</sup> is required. A new fluorescent probe E)-2-(((8-hydroxy-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)methylene)amino)-2-(hydroxymethyl)propane-1,3-diol (JulAmino-Tris), was developed through a straightforward Schiff base reaction and analyzed using various spectroscopic techniques. The chemosensing potential of JulAmino-Tris was investigated using UV-vis and fluorescence spectroscopy in a partially aqueous medium. The pristine form of JulAmino-Tris in pure dimethyl sulphoxide (DMSO) is non-fluorescent due to PET, ESIPT, and ICT processes. JulAmino-Tris probe showed turn-on fluorescence behavior in the presence of Al<sup>3+</sup>, while other metal ions remained non-responsive. The probe emits cyan fluorescence upon binding to Al³ ⁺, inhibiting these processes. The 1:1 non-covalent complex formation and detection mechanism was confirmed through Job's plot, mass spectrometry, ¹H NMR titration, and DFT calculations, with a detection limit of 25 nM. The JulAmino-Tris probe demonstrated low cytotoxicity and efficacy in Zebrafish imaging studies and its utility in detecting Al³ ⁺ in water and drug samples.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"312 ","pages":"Article 117870"},"PeriodicalIF":4.0,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143790884","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}
引用次数: 0
Influence of surface passivation aiming towards enhancing the performance of organic phototransistor fabricated using oriented thin films of PFO-DBT 表面钝化对PFO-DBT定向薄膜制备有机光电晶体管性能的影响
IF 4 3区 材料科学
Synthetic Metals Pub Date : 2025-03-30 DOI: 10.1016/j.synthmet.2025.117869
Sidhi G. Ramer , Kumar Vivek Gaurav , I.A. Palani , Yoshito Ando , Shyam S. Pandey , Vipul Singh
{"title":"Influence of surface passivation aiming towards enhancing the performance of organic phototransistor fabricated using oriented thin films of PFO-DBT","authors":"Sidhi G. Ramer ,&nbsp;Kumar Vivek Gaurav ,&nbsp;I.A. Palani ,&nbsp;Yoshito Ando ,&nbsp;Shyam S. Pandey ,&nbsp;Vipul Singh","doi":"10.1016/j.synthmet.2025.117869","DOIUrl":"10.1016/j.synthmet.2025.117869","url":null,"abstract":"<div><div>Oriented and uniform thin films of solution-processable organic semiconducting copolymer PFO-DBT were fabricated using a recently developed unidirectional floating film transfer (FTM) method and used as an active semiconductor on surface passivated Si/SiO<sub>2</sub> as gate dielectric to fabricate organic phototransistor (OPT) in the bottom gate top contact device architecture. The influence of different passivation of SiO<sub>2</sub> such as an ultrathin spin-coated cyclic transparent optical polymer (CYTOP) and the self-assembled monolayer of hexamethyldisilazane (HMDS) on anisotropic charge transport and device performance of OPTs have been systematically investigated. FTM-processed thin films provided good optical anisotropy in thin films and electrical anisotropy in the OPTs. With improved surface properties and enhanced anisotropies, the device showed a charge carrier mobility of 7.8 × 10<sup>-3</sup> cm<sup>2</sup>/V-sec, on/off ratio in the order of 10<sup>5</sup>, and a threshold voltage of -4V under dark conditions. OPTs fabricated in this work demonstrated photosensitivity nearly of order 10<sup>4</sup> and a corresponding responsivity of 17 A/W under the illumination of 525 nm monochromatic green light with a low power density of 0.15 mW/cm<sup>2</sup>. The results are promising for making OPTs with enhanced mobility, photosensitivity and photo-responsivity in the visible region.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"312 ","pages":"Article 117869"},"PeriodicalIF":4.0,"publicationDate":"2025-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143799149","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}
引用次数: 0
Research progress in nanocrystal light-emitting diodes based on the self-assembly technology 基于自组装技术的纳米晶发光二极管研究进展
IF 4 3区 材料科学
Synthetic Metals Pub Date : 2025-03-26 DOI: 10.1016/j.synthmet.2025.117868
Qiuyu Long , Yunfei Ren , Yi Dai , Wenhui Fang , Dongxiang Luo , Peng Xiao , Yiping Zhang , Baiquan Liu
{"title":"Research progress in nanocrystal light-emitting diodes based on the self-assembly technology","authors":"Qiuyu Long ,&nbsp;Yunfei Ren ,&nbsp;Yi Dai ,&nbsp;Wenhui Fang ,&nbsp;Dongxiang Luo ,&nbsp;Peng Xiao ,&nbsp;Yiping Zhang ,&nbsp;Baiquan Liu","doi":"10.1016/j.synthmet.2025.117868","DOIUrl":"10.1016/j.synthmet.2025.117868","url":null,"abstract":"<div><div>Self-assembly technology allows structural units on the nano- or micrometer scale to be assembled into multilevel ordered structures by non-covalent bonding forces in the absence of external interference, which have advantages of simple operation, good stability of prepared films, tunable bandgap, and so on. To date, self-assembly technology has been demonstrated to possess a great potential for optoelectronics and microelectronics. In particular, nanocrystal light-emitting diodes (NC-LEDs) using self-assembly technologies have become the focus of research because of their merits such as the ability to improve the photon out-coupling efficiency and the simplicity of fabrication methods, which show important application prospects in the fields of display and lighting. In this review, the research progress of state-of-the-art NC-LEDs based on self-assembly technologies have been insightfully introduced. Firstly, basic concepts in self-assembled LEDs have been summarized, including the design principle and synthesis methods for self-assembly technologies, LED device structure, and emission mechanism. Then, from the point of view of emitting materials, the current research status of self-assembled NC-LEDs based on quantum dots, perovskites, and colloidal quantum wells have been highlighted. At last, the current challenges of NC-LEDs based on self-assembly technologies and their future development opportunities have been discussed.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"312 ","pages":"Article 117868"},"PeriodicalIF":4.0,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726131","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}
引用次数: 0
Investigating charge mobility of alternating copolymers: The role of comonomers and electron-lattice interaction 研究交替共聚物的电荷迁移率:共聚单体和电子-晶格相互作用的作用
IF 4 3区 材料科学
Synthetic Metals Pub Date : 2025-03-13 DOI: 10.1016/j.synthmet.2025.117861
D. Morais, W.S. Dias
{"title":"Investigating charge mobility of alternating copolymers: The role of comonomers and electron-lattice interaction","authors":"D. Morais,&nbsp;W.S. Dias","doi":"10.1016/j.synthmet.2025.117861","DOIUrl":"10.1016/j.synthmet.2025.117861","url":null,"abstract":"<div><div>Unraveling the intricate interplay between charge carriers and molecular vibrations is vital to enhancing charge transport in organic semiconductors. In this study, we employ a tight-binding model calibrated with density functional theory (DFT)-derived parameters to investigate the influence of intermolecular vibrations on the charge transport properties of two specific copolymers: Thienothiophene-Phenylene (Tt-Ph) and Thiophene-Pyrrole (Th-Py). Our findings reveal the emergence of self-trapped excitations with soliton-like profiles, whose mobility is primarily governed by both the electron-lattice interaction and the on-site energies of the comonomers. Stronger electron-lattice coupling reduces the velocity of such hybridized excitations, eventually rendering them dynamically localized (localized) for electron-lattice interactions above a critical strength <em>χ</em><sub><em>c</em></sub>. Extending the analysis to potential alternating copolymer chains, the power-law fitting <span><math><mrow><msub><mrow><mi>v</mi></mrow><mrow><mi>s</mi></mrow></msub><mo>∝</mo><msup><mrow><mrow><mo>(</mo><mrow><msub><mrow><mi>χ</mi></mrow><mrow><mi>c</mi></mrow></msub><mo>−</mo><mi>χ</mi></mrow><mo>)</mo></mrow></mrow><mrow><mn>1</mn><mo>∕</mo><mn>2</mn></mrow></msup></mrow></math></span> for the velocity of soliton-like modes suggests a universal behavior of the underlying charge-lattice coupling. Furthermore, we unveil a nonlinear dependence between the critical carrier-lattice interaction <em>χ</em><sub><em>c</em></sub> and the effective difference in on-site energies of the comonomers, underscoring the delicate interplay between copolymer structure and charge-lattice interactions.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"312 ","pages":"Article 117861"},"PeriodicalIF":4.0,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143643734","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}
引用次数: 0
Novel synthesis of reduced graphene oxide-decorated antimony sulfide nanoparticles via pulsed laser ablation in liquid for photovoltaic applications 通过脉冲激光烧蚀液态还原氧化石墨烯装饰硫化锑纳米粒子的新合成,用于光伏应用
IF 4 3区 材料科学
Synthetic Metals Pub Date : 2025-03-12 DOI: 10.1016/j.synthmet.2025.117862
Ali K. Shakir , M.D. Nurhafizah , Amer Al-Nafiey , Rafea Tuama Ahmed , Mohammed S. Hadi
{"title":"Novel synthesis of reduced graphene oxide-decorated antimony sulfide nanoparticles via pulsed laser ablation in liquid for photovoltaic applications","authors":"Ali K. Shakir ,&nbsp;M.D. Nurhafizah ,&nbsp;Amer Al-Nafiey ,&nbsp;Rafea Tuama Ahmed ,&nbsp;Mohammed S. Hadi","doi":"10.1016/j.synthmet.2025.117862","DOIUrl":"10.1016/j.synthmet.2025.117862","url":null,"abstract":"<div><div>In this study, a novel reduced graphene oxide (rGO)-decorated antimony sulfide (Sb₂S₃) nanocomposite was successfully synthesized using the pulsed laser ablation in liquid (PLAL) technique. A 1064 nm Nd:YAG laser was employed to ablate an Sb₂S₃ target submerged in Chlorobenzene containing rGO sheets, facilitating a one-step, environmentally friendly synthesis process. The rGO-Sb₂S₃ nanocomposite exhibited improved optical absorption properties and reduced bandgap energy (1.62 eV) compared to pure Sb₂S₃ (1.90 eV) and rGO (1.32 eV), attributed to enhanced interactions between rGO and Sb₂S₃ nanoparticles. Comprehensive characterization, including UV–visible spectroscopy (UV-Vis), Fourier Transform Infrared (FTIR), micro-Raman spectroscopy, X-ray diffraction (XRD), and high-resolution transmission electron microscopy (HRTEM), confirmed the successful formation of rGO-Sb₂S₃ with well-dispersed Sb₂S₃ nanospheres (2–20 nm) anchored onto rGO sheets. The synergistic properties of rGO and Sb₂S₃, including improved charge separation and broad light absorption, make this nanocomposite a promising candidate for photocatalytic and photovoltaic applications. This work highlights the potential of PLAL for scalable, reproducible, and efficient synthesis of advanced nanocomposites for energy and environmental applications.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"312 ","pages":"Article 117862"},"PeriodicalIF":4.0,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143628411","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}
引用次数: 0
Semi-planar-semi-twisted selenophen-containing narrow bandgap small molecules for efficient polymer solar cells 用于高效聚合物太阳能电池的半平面-半扭曲含硒酚的窄带隙小分子
IF 4 3区 材料科学
Synthetic Metals Pub Date : 2025-03-11 DOI: 10.1016/j.synthmet.2025.117864
Weiping Wang , Baofeng Zhao , Jiahao Liu , Liuchang Wang , Tianyi Zhao , Zhiyuan Cong , Haimei Wu , Zhi Yang , Zihui Meng , Chao Gao
{"title":"Semi-planar-semi-twisted selenophen-containing narrow bandgap small molecules for efficient polymer solar cells","authors":"Weiping Wang ,&nbsp;Baofeng Zhao ,&nbsp;Jiahao Liu ,&nbsp;Liuchang Wang ,&nbsp;Tianyi Zhao ,&nbsp;Zhiyuan Cong ,&nbsp;Haimei Wu ,&nbsp;Zhi Yang ,&nbsp;Zihui Meng ,&nbsp;Chao Gao","doi":"10.1016/j.synthmet.2025.117864","DOIUrl":"10.1016/j.synthmet.2025.117864","url":null,"abstract":"<div><div>Polymer solar cells (PSCs) containing small molecule electron acceptors (SMAs) with twisted backbones offer many advantages over flat molecules, including the ability to move molecular energy levels, enhanced charge extraction properties, higher extinction coefficients, longer carrier lifetimes, and lower recombination rates. Collectively, these advantages contribute to the power conversion efficiency (PCE) of PSCs. However, the restricted absorption spectra of twisted SMAs present a challenge to further performance improvement. To address this issue, three acceptor-π-donor-π’-acceptor-type SMAs with indacenodiselenophene (IDSe) segment as the electron-giving unit and halogenated end groups were designed and synthesized. Taking advantage of the strong electron donating ability of the IDSe fusing ring core and the introduced isomerized π bridged segments, all SMAs exhibit red-shifted absorption in the near-infrared region and successfully generate a semi-planar semi-twisted backbone. When blended with J52, the devices of the two halogenated SMAs (<strong>h-IDSe-4F</strong> and <strong>h-IDSe-4Cl</strong>) showed preferable exciton dissociations, low recombination rates, balanced and high charge mobilities, leading to high efficiencies of 9.33 % and 9.03 %, higher than the 5.07 % of the <strong>h-IDSe</strong>-based device. This work demonstrates that tuning the planarity of the conjugated backbone, fine-tuning the core unit, and halogenation substitutions in the end groups have a significant impact on regulating the light-harvesting and performance of organic photovoltaic devices.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"312 ","pages":"Article 117864"},"PeriodicalIF":4.0,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143628412","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}
引用次数: 0
Retraction notice to achieving enhanced electromagnetic shielding by novel flexible rubber based nanocomposite with the incorporation of nickel spinal ferrites and polyaniline [Synth. Met. 295 (2023) 117339] 基于镍脊铁氧体和聚苯胺的新型柔性橡胶基纳米复合材料增强电磁屏蔽的研究进展[j]。会议。295 (2023)117339]
IF 4 3区 材料科学
Synthetic Metals Pub Date : 2025-03-10 DOI: 10.1016/j.synthmet.2025.117859
Iqra Abdul Rashid , Ameer Hamza , Siraj Asim , Khadija Zubair , HM Fayzan Shakir , Ayesha Afzal , Zakariya Zubair
{"title":"Retraction notice to achieving enhanced electromagnetic shielding by novel flexible rubber based nanocomposite with the incorporation of nickel spinal ferrites and polyaniline [Synth. Met. 295 (2023) 117339]","authors":"Iqra Abdul Rashid ,&nbsp;Ameer Hamza ,&nbsp;Siraj Asim ,&nbsp;Khadija Zubair ,&nbsp;HM Fayzan Shakir ,&nbsp;Ayesha Afzal ,&nbsp;Zakariya Zubair","doi":"10.1016/j.synthmet.2025.117859","DOIUrl":"10.1016/j.synthmet.2025.117859","url":null,"abstract":"","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"312 ","pages":"Article 117859"},"PeriodicalIF":4.0,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144168844","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}
引用次数: 0
In-operando investigation of Purcell effect on efficiency roll-off in top-emitting phosphorescent organic light emitting diodes 珀塞尔效应对顶发磷光有机发光二极管效率滚降的在职研究
IF 4 3区 材料科学
Synthetic Metals Pub Date : 2025-02-14 DOI: 10.1016/j.synthmet.2025.117848
Mina Riahi, Kou Yoshida, Liam G. King, Ifor D.W. Samuel
{"title":"In-operando investigation of Purcell effect on efficiency roll-off in top-emitting phosphorescent organic light emitting diodes","authors":"Mina Riahi,&nbsp;Kou Yoshida,&nbsp;Liam G. King,&nbsp;Ifor D.W. Samuel","doi":"10.1016/j.synthmet.2025.117848","DOIUrl":"10.1016/j.synthmet.2025.117848","url":null,"abstract":"<div><div>Efficiency roll-off is a major issue for applications of organic light emitting diodes (OLEDs) that require high brightness. The underlying processes leading to efficiency roll-off in phosphorescent OLEDs include triplet-polaron (TPA) and triplet-triplet annihilation (TTA). Hence, decreasing the triplet exciton lifetime by enhancing radiative decay rates can be an effective method to manage efficiency roll-off in phosphorescent OLEDs. Here we use <em>in-operando</em> measurement to study the Purcell effect and engineer efficiency roll-off. By changing the cavity parameters and measuring electroluminescence (EL) and photoluminescence (PL) on operating devices, we find that devices with higher Purcell factor have a smaller efficiency roll-off, suggesting a route to improve the performance of OLEDs in high brightness applications.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"312 ","pages":"Article 117848"},"PeriodicalIF":4.0,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143453680","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Graphene and CNT-based hybrid nanocomposite and its application in electrochemical energy conversion and storage devices 石墨烯与碳纳米管基杂化纳米复合材料及其在电化学能量转换与存储器件中的应用
IF 4 3区 材料科学
Synthetic Metals Pub Date : 2025-02-12 DOI: 10.1016/j.synthmet.2025.117847
Hafsa Shabbir , Muhammad Pervaiz , Rubab Shahzadi , Zohaib Saeed , Rana Rashad Mahmood Khan , Umer Younas
{"title":"Graphene and CNT-based hybrid nanocomposite and its application in electrochemical energy conversion and storage devices","authors":"Hafsa Shabbir ,&nbsp;Muhammad Pervaiz ,&nbsp;Rubab Shahzadi ,&nbsp;Zohaib Saeed ,&nbsp;Rana Rashad Mahmood Khan ,&nbsp;Umer Younas","doi":"10.1016/j.synthmet.2025.117847","DOIUrl":"10.1016/j.synthmet.2025.117847","url":null,"abstract":"<div><div>The quest for advanced materials and innovative materials in energy storage and conversion has sparked interest in combining graphene and carbon nanotubes (CNTs), leveraging their strengths to create high-performance composites. This paper explores advanced methods in chemical vapor deposition (CVD) and hydrothermal techniques enhanced through specific modifications and meticulously adjusting synthesis parameters that refine the integration of graphene and CNT hybrid synthesis. The comprehensive overview of the hybrid application in energy conversion and storage is highlighted along with challenges and addressing the limitations for future research. The hybrid role is more advantageous strategically by putting research efforts on Dye-sensitized solar cell (DSSC) and Perovskite solar cell (PSC) than other solar cells as the material shows improved stability and reduced dependence on expensive pt in Dye-sensitized solar cell (DSSC). Also, the hybrid opens the way for commercialization and long-term stability of PSCs through innovations in hybrid electrode designs and interfacial engineering. A promising direction is also shown by the hybrid in improving various fuel cell performances such as Proton Exchange Membrane Fuel Cell (PEMFCs), Direct Methanol Fuel Cell (DMFCs), and Solid Oxide Fuel cell (SOFCs). In lithium-ion batteries, the hybrid design promotes ion mobility and increased cycling reliability.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"311 ","pages":"Article 117847"},"PeriodicalIF":4.0,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143419981","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}
引用次数: 0
Design and computational analysis of nitrobenzofurazan-based non-fullerene acceptors for organic solar cells: A DFT and molecular dynamics simulation study 基于硝基苯并呋喃氮的有机太阳能电池非富勒烯受体的设计与计算分析:DFT和分子动力学模拟研究
IF 4 3区 材料科学
Synthetic Metals Pub Date : 2025-02-03 DOI: 10.1016/j.synthmet.2025.117846
Balkis Abdelaziz , Salah Bouazizi , Bouzid Gassoumi , Salvatore Patanè , Sahbi Ayachi
{"title":"Design and computational analysis of nitrobenzofurazan-based non-fullerene acceptors for organic solar cells: A DFT and molecular dynamics simulation study","authors":"Balkis Abdelaziz ,&nbsp;Salah Bouazizi ,&nbsp;Bouzid Gassoumi ,&nbsp;Salvatore Patanè ,&nbsp;Sahbi Ayachi","doi":"10.1016/j.synthmet.2025.117846","DOIUrl":"10.1016/j.synthmet.2025.117846","url":null,"abstract":"<div><div>This study explores the design of innovative nitrobenzofurazan (NBD)-based non-fullerene acceptors (NFA), labeled as Ai (i = 1–5), using density functional theory (DFT) and molecular dynamics (MD) simulations in acetonitrile. These donor-acceptor small molecules incorporate nitro or fluorine substituents into the NBD core to enhance non-fullerene organic solar cells (NF-OSCs) performance. The electron-withdrawing nature of these groups reduces frontier orbital energy levels, improving electronic properties critical for device efficiency. Intermolecular energies, including electrostatic and Lennard-Jones interactions, were calculated for Ai/acetonitrile mixtures, providing insight into interaction potentials. DFT and TD-DFT analyses revealed the molecules’ geometric structure, optoelectronic features, optical behavior, and charge transport properties of the designed molecules. These compounds exhibit narrower band gaps ranging from 2.25 to 1.67 eV, along with high absorption maximum (λ<sub>max</sub> between 463 and 472 nm). Furthermore, the lower binding energies (E<sub>b</sub> = 0.48–0.55 eV), indicate enhanced exciton dissociation efficiency, driven by significant charge transfer from donor to acceptor, as confirmed by FMOs, PDOS, MEP, and TDM analyses. The designed molecules exhibit remarkable photovoltaic performance, including higher open-circuit voltages (V<sub>oc</sub>) and large fill factors (FF). Among these, A<sub>4</sub> emerges as the most promising candidate due to its reduced optical bandgap, maximum absorption wavelength, and superior electronic and photovoltaic properties. Blending A<sub>4</sub> with an NBD-based donor highlights efficient charge transfer dynamics, reinforcing its strong potential for practical applications in OSCs. This work highlights the potential of NBD-based NFAs in advancing NF-OSC technology, providing a platform for designing efficient, high-performance photovoltaic materials.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"311 ","pages":"Article 117846"},"PeriodicalIF":4.0,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143173551","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}
引用次数: 0
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