Pub Date : 2026-01-21DOI: 10.1016/j.synthmet.2026.118092
Qidi Lin , Wenqing Zhu , Zhiyin Feng , Ming Wu , Lu Huang
The quest for high-efficiency organic light-emitting diodes (OLEDs) is essential for their successful application in modern display and lighting technologies. A primary challenge in OLED technology is that enhancements in light extraction efficiency often result in significant spectral shifts and deviations from the ideal Lambertian emission pattern. To address this issue, this study introduces an externally attached quasi-periodic convex-sphere (QPCS) optical film. The QPCS film employs an optical mechanism combining curvature-induced refraction, strong scattering, and random redirecting. The QPCS-integrated device preserved the low color shift and near Lambertian distribution, together with a 17.3 % enhancement in current efficiency, while simultaneously boosting the external quantum efficiency (EQE) by 16.7 %. This non-invasive approach maintains compatibility with existing OLED manufacturing processes, offering a practical pathway for achieving low color shift and maintaining near-Lambertian distribution while extracting light from devices.
{"title":"Enhanced light extraction of an OLED with low-color-shift and near lambertian distribution via an external quasi-periodic convex-sphere film","authors":"Qidi Lin , Wenqing Zhu , Zhiyin Feng , Ming Wu , Lu Huang","doi":"10.1016/j.synthmet.2026.118092","DOIUrl":"10.1016/j.synthmet.2026.118092","url":null,"abstract":"<div><div>The quest for high-efficiency organic light-emitting diodes (OLEDs) is essential for their successful application in modern display and lighting technologies. A primary challenge in OLED technology is that enhancements in light extraction efficiency often result in significant spectral shifts and deviations from the ideal Lambertian emission pattern. To address this issue, this study introduces an externally attached quasi-periodic convex-sphere (QPCS) optical film. The QPCS film employs an optical mechanism combining curvature-induced refraction, strong scattering, and random redirecting. The QPCS-integrated device preserved the low color shift and near Lambertian distribution, together with a 17.3 % enhancement in current efficiency, while simultaneously boosting the external quantum efficiency (EQE) by 16.7 %. This non-invasive approach maintains compatibility with existing OLED manufacturing processes, offering a practical pathway for achieving low color shift and maintaining near-Lambertian distribution while extracting light from devices.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"317 ","pages":"Article 118092"},"PeriodicalIF":4.6,"publicationDate":"2026-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146037060","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}
A series of CDT-BT donor-acceptor dimers with different degrees of fluorine substitution were investigated to clarify the influence of fluorination on their electronic structure, optical properties, and nonlinear optical (NLO) response. Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were employed to analyze frontier molecular orbitals, absorption behavior, electric dipole moments, polarizability, and first- and second-order hyperpolarizabilities, complemented by quantum theory of atoms in molecules (QTAIM) analysis. The isotropic polarizability remains nearly constant across the series (α₀ ≈ 207–210 ×10−24 esu), while the polarizability anisotropy increases slightly upon fluorination (Δα = 226.1–233.2 ×10−24 esu), indicating enhanced electronic asymmetry. The electric dipole moment increases from 3.09 D for the non-fluorinated dimer to 7.78 and 7.36 D for the mono- and di-fluorinated derivatives, respectively, reflecting strengthened intramolecular charge transfer along the molecular axis. The first-order hyperpolarizability shows a pronounced increase from 393 × 10−30 esu to 843 × 10−30 esu upon fluorination and is dominated by the longitudinal component. In contrast, the second-order hyperpolarizability exhibits moderate variation (γ₀ ≈ 2.18–2.28 ×104 ×10−36 esu), governed primarily by overall electronic delocalization. These results demonstrate how fluorination modulates second- and third-order NLO responses through distinct physical mechanisms, providing quantitative insight into structure-property relationships in CDT-BT donor-acceptor dimers.
{"title":"Fluorination effects on the electronic structure, optical properties, and first hyperpolarizability of CDT-BT donor-acceptor dimers: A DFT/TD-DFT and QTAIM study","authors":"Mouslim Messali , Imen Cherif , Bakhet A. Alqurashy , Sahbi Ayachi","doi":"10.1016/j.synthmet.2026.118088","DOIUrl":"10.1016/j.synthmet.2026.118088","url":null,"abstract":"<div><div>A series of CDT-BT donor-acceptor dimers with different degrees of fluorine substitution were investigated to clarify the influence of fluorination on their electronic structure, optical properties, and nonlinear optical (NLO) response. Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were employed to analyze frontier molecular orbitals, absorption behavior, electric dipole moments, polarizability, and first- and second-order hyperpolarizabilities, complemented by quantum theory of atoms in molecules (QTAIM) analysis. The isotropic polarizability remains nearly constant across the series (α₀ ≈ 207–210 ×10<sup>−24</sup> esu), while the polarizability anisotropy increases slightly upon fluorination (Δα = 226.1–233.2 ×10<sup>−24</sup> esu), indicating enhanced electronic asymmetry. The electric dipole moment increases from 3.09 D for the non-fluorinated dimer to 7.78 and 7.36 D for the mono- and di-fluorinated derivatives, respectively, reflecting strengthened intramolecular charge transfer along the molecular axis. The first-order hyperpolarizability shows a pronounced increase from 393 × 10<sup>−30</sup> esu to 843 × 10<sup>−30</sup> esu upon fluorination and is dominated by the longitudinal component. In contrast, the second-order hyperpolarizability exhibits moderate variation (γ₀ ≈ 2.18–2.28 ×10<sup>4</sup> ×10<sup>−36</sup> esu), governed primarily by overall electronic delocalization. These results demonstrate how fluorination modulates second- and third-order NLO responses through distinct physical mechanisms, providing quantitative insight into structure-property relationships in CDT-BT donor-acceptor dimers.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"317 ","pages":"Article 118088"},"PeriodicalIF":4.6,"publicationDate":"2026-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146037059","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}
MWCNTs/PDMS nanocomposites with a small amount of MWCNTs (0.25, 0.5, 1.5 and 2.5 wt%) were prepared by the solution-casting and curing techniques. The structural properties of the fabricated elastomers were characterized using FTIR and Raman spectroscopies, indicating an interaction between the nanofiller and the polymer through physical bonding. The characteristic peaks of MWCNTs are not visible in the XRD spectra of the obtained polymer nanocomposites due to their lower content and surrounding by the matrix. Thermal decomposition in air was performed to determine the effect of the low-loaded MWCNTs on the thermal-oxidative stability of nanocomposites. Differential thermogravimetric (DTG) analysis showed a notable shift towards higher temperatures at approximately 42 °C, 78 °C, and 33 °C for the first three DTG peaks maxima in the case of the 2.5MWCNTs/PDMS nanocomposite compared to neat PDMS. The morphology and surface roughness were investigated by SEM and a 3D non-contact optical surface profilometer. The incorporation of 2.5 wt% MWCNTs into the PDMS matrix results in an increase in the water contact angle from 95.6 ± 4.2° to 112.4 ± 2.8° and a decrease in the apparent surface free energy from 28.0 ± 3.9 mJ/m2 to 20.8 ± 2.4 mJ/m2 compared to neat PDMS, demonstrating that the MWCNTs/PDMS nanocomposites are more hydrophobic. Studies were conducted on the stability of surface properties (hydrophobicity, roughness) over time under relevant environmental conditions. This paper shows that the surface topology, wettability and thermal properties of PDMS can be tuned with reasonable confidence using a small amount of MWCNTs.
{"title":"Silicone elastomers with a small MWCNTs content: Thermal properties, surface profile and hydrophobicity","authors":"Iryna Sulym , Konrad Terpiłowski , Mykola Borysenko , Emmanuel Flahaut , Zarel Valdez-Nava","doi":"10.1016/j.synthmet.2026.118090","DOIUrl":"10.1016/j.synthmet.2026.118090","url":null,"abstract":"<div><div>MWCNTs/PDMS nanocomposites with a small amount of MWCNTs (0.25, 0.5, 1.5 and 2.5 wt%) were prepared by the solution-casting and curing techniques. The structural properties of the fabricated elastomers were characterized using FTIR and Raman spectroscopies, indicating an interaction between the nanofiller and the polymer through physical bonding. The characteristic peaks of MWCNTs are not visible in the XRD spectra of the obtained polymer nanocomposites due to their lower content and surrounding by the matrix. Thermal decomposition in air was performed to determine the effect of the low-loaded MWCNTs on the thermal-oxidative stability of nanocomposites. Differential thermogravimetric (DTG) analysis showed a notable shift towards higher temperatures at approximately 42 °C, 78 °C, and 33 °C for the first three DTG peaks maxima in the case of the 2.5MWCNTs/PDMS nanocomposite compared to neat PDMS. The morphology and surface roughness were investigated by SEM and a 3D non-contact optical surface profilometer. The incorporation of 2.5 wt% MWCNTs into the PDMS matrix results in an increase in the water contact angle from 95.6 ± 4.2° to 112.4 ± 2.8° and a decrease in the apparent surface free energy from 28.0 ± 3.9 mJ/m<sup>2</sup> to 20.8 ± 2.4 mJ/m<sup>2</sup> compared to neat PDMS, demonstrating that the MWCNTs/PDMS nanocomposites are more hydrophobic. Studies were conducted on the stability of surface properties (hydrophobicity, roughness) over time under relevant environmental conditions. This paper shows that the surface topology, wettability and thermal properties of PDMS can be tuned with reasonable confidence using a small amount of MWCNTs.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"317 ","pages":"Article 118090"},"PeriodicalIF":4.6,"publicationDate":"2026-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146037167","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}
Pub Date : 2026-01-21DOI: 10.1016/j.synthmet.2026.118081
Jana Mišurović , Danica Bajuk-Bogdanović , Nemanja Gavrilov , Ana Popović-Bijelić , Gordana Ćirić-Marjanović
To improve the synthesis of polyaniline (PANI) by the oxidative polymerization, there is a great interest in replacing common oxidants (such as peroxydisulfate), which give undesirable/harmful products, with environmentally-friendly ones. Also, from an industrial perspective, it is highly desirable to accelerate the polymerization reaction, which can be achieved simply by adding small amount of aniline dimer to the reaction mixture. In this study, we combined these two approaches and examined the influence of para-aminodiphenylamine (p-ADPA) addition on the oxidative polymerization of aniline using H2O2 as the main, eco-friendly oxidant, whose reduction yields only water, and magnetite (Fe3O4) nanoparticles (NPs) as a low-cost, easily prepared, reusable, and environmentally safe catalyst. The results showed that p-ADPA accelerates the polymerization reaction, even enabling its initiation before the oxidant is added to the monomer (aniline/p-ADPA) and catalyst mixture. The influence of polymerization time and the amount of p-ADPA and Fe3O4 NPs on the yield, molecular structure, electrical conductivity, crystallinity, paramagnetic properties and morphology of polymerization products was investigated. FTIR, UV-Vis-NIR, and Raman spectra, along with electrical conductivity measurements, showed that prolonging the reaction time from 1 to 7 days promotes the formation of linear PANI-type polymer chains and leads to higher electrical conductivity, with a maximum value of 9.7 ∙ 10−3 S cm−1. While increasing the amount of p-ADPA positively affected both the rate of polymer formation and the final product conductivity, increasing the amount of Fe3O4 NPs catalyst increased the reaction rate and the final product yield, but did not improve its conductivity.
为了改进聚苯胺（PANI）的氧化聚合合成，人们对用环境友好的氧化剂取代常见的氧化剂（如过硫酸氢盐）有很大的兴趣，这些氧化剂会产生不良/有害的产物。此外，从工业角度来看，加速聚合反应是非常可取的，这可以通过在反应混合物中加入少量苯胺二聚体来实现。在这项研究中，我们将这两种方法结合起来，研究了对氨基二苯胺（p-ADPA）的添加对苯胺氧化聚合的影响，以H2O2为主要的环保氧化剂，其还原只产生水，而磁铁矿（Fe3O4）纳米颗粒（NPs）作为一种低成本、易于制备、可重复使用且环保的催化剂。结果表明，对adpa加速了聚合反应，甚至在氧化剂加入到单体（苯胺/对adpa）和催化剂混合物中之前就可以引发聚合反应。考察了聚合时间、p-ADPA和Fe3O4 NPs用量对聚合产物产率、分子结构、电导率、结晶度、顺磁性和形貌的影响。FTIR、UV-Vis-NIR和拉曼光谱以及电导率测量表明，将反应时间从1天延长到7天，促进了线性聚苯胺型聚合物链的形成，并导致更高的电导率，最大值为9.7∙10−3 S cm−1。增加p-ADPA的用量对聚合物的形成速率和最终产物的电导率都有积极影响，而增加Fe3O4 NPs催化剂的用量可以提高反应速率和最终产物的产率，但不能提高其电导率。
{"title":"Influence of para-aminodiphenylamine addition on the polymerization of aniline with H2O2/Fe3O4 nanoparticles as an eco-friendly oxidant/catalyst system","authors":"Jana Mišurović , Danica Bajuk-Bogdanović , Nemanja Gavrilov , Ana Popović-Bijelić , Gordana Ćirić-Marjanović","doi":"10.1016/j.synthmet.2026.118081","DOIUrl":"10.1016/j.synthmet.2026.118081","url":null,"abstract":"<div><div>To improve the synthesis of polyaniline (PANI) by the oxidative polymerization, there is a great interest in replacing common oxidants (such as peroxydisulfate), which give undesirable/harmful products, with environmentally-friendly ones. Also, from an industrial perspective, it is highly desirable to accelerate the polymerization reaction, which can be achieved simply by adding small amount of aniline dimer to the reaction mixture. In this study, we combined these two approaches and examined the influence of <em>para</em>-aminodiphenylamine (p-ADPA) addition on the oxidative polymerization of aniline using H<sub>2</sub>O<sub>2</sub> as the main, eco-friendly oxidant, whose reduction yields only water, and magnetite (Fe<sub>3</sub>O<sub>4</sub>) nanoparticles (NPs) as a low-cost, easily prepared, reusable, and environmentally safe catalyst. The results showed that p-ADPA accelerates the polymerization reaction, even enabling its initiation before the oxidant is added to the monomer (aniline/p-ADPA) and catalyst mixture. The influence of polymerization time and the amount of p-ADPA and Fe<sub>3</sub>O<sub>4</sub> NPs on the yield, molecular structure, electrical conductivity, crystallinity, paramagnetic properties and morphology of polymerization products was investigated. FTIR, UV-Vis-NIR, and Raman spectra, along with electrical conductivity measurements, showed that prolonging the reaction time from 1 to 7 days promotes the formation of linear PANI-type polymer chains and leads to higher electrical conductivity, with a maximum value of 9.7 ∙ 10<sup>−3</sup> S cm<sup>−1</sup>. While increasing the amount of p-ADPA positively affected both the rate of polymer formation and the final product conductivity, increasing the amount of Fe<sub>3</sub>O<sub>4</sub> NPs catalyst increased the reaction rate and the final product yield, but did not improve its conductivity.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"318 ","pages":"Article 118081"},"PeriodicalIF":4.6,"publicationDate":"2026-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146081140","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}
Pub Date : 2026-01-21DOI: 10.1016/j.synthmet.2026.118093
M.L. Amala , Aiswarya K. , N. Gopakumar , Biju Silvanose , Subodh Ganesanpotti , P.S. Anjana
The emerging needs of next-generation electromagnetic interference (EMI) shields demand advanced materials offering tunability, precise frequency-selective capabilities, and shielding effectiveness within the higher frequency regions. The present study investigates the filler concentration effects on EMI shielding effectiveness of SrCo2Fe16O27-polyaniline binary composites in the K (18– 26.5 GHz) band region for the first time. Synthesized via citrate -nitrate auto combustion (CNA) method, W -type strontium hexagonal ferrite exhibits a soft ferromagnetic nature with a coercivity (Hc) of 67.65 Oe and a saturation magnetization (Ms) of 70.34 emu/g. Simple in-situ chemical oxidative polymerization of aniline monomer in the presence of synthesised ferrite resulted in homogeneous composites, enhancing synergy that significantly altered the electrical, dielectric, and EMI shielding properties of the polyaniline matrix. The DC electrical conductivity of polyaniline increased from 18.37 to 47.15 S/m with the addition of 20 wt% strontium hexaferrite, consistent with percolation theory. However, further filler addition hindered charge carrier hopping, leading to a decrease in conductivity. The dielectric constant of the polyaniline matrix also improved with increase in filler loading. The dielectric, magnetic, and combined effects produced a maximum shielding effectiveness of 47 dB at 30 wt% filler loading for a thickness of 2 mm, achieving more than 99.99 % shielding efficiency. The incorporation of magnetic hexaferrite improved impedance matching, leading to increased conduction loss at the interfaces between PANI and hexaferrite, as well as significant magnetic loss due to magnetic resonance. Reflection loss is identified as the primary shielding mechanism in the composites.
{"title":"Probing impact of w-type strontium hexagonal ferrite on the k-band EMI shielding response of polyaniline","authors":"M.L. Amala , Aiswarya K. , N. Gopakumar , Biju Silvanose , Subodh Ganesanpotti , P.S. Anjana","doi":"10.1016/j.synthmet.2026.118093","DOIUrl":"10.1016/j.synthmet.2026.118093","url":null,"abstract":"<div><div>The emerging needs of next-generation electromagnetic interference (EMI) shields demand advanced materials offering tunability, precise frequency-selective capabilities, and shielding effectiveness within the higher frequency regions. The present study investigates the filler concentration effects on EMI shielding effectiveness of SrCo<sub>2</sub>Fe<sub>16</sub>O<sub>27</sub>-polyaniline binary composites in the K (18– 26.5 GHz) band region for the first time. Synthesized via citrate -nitrate auto combustion (CNA) method, W -type strontium hexagonal ferrite exhibits a soft ferromagnetic nature with a coercivity (Hc) of 67.65 Oe and a saturation magnetization (Ms) of 70.34 emu/g. Simple in-situ chemical oxidative polymerization of aniline monomer in the presence of synthesised ferrite resulted in homogeneous composites, enhancing synergy that significantly altered the electrical, dielectric, and EMI shielding properties of the polyaniline matrix. The DC electrical conductivity of polyaniline increased from 18.37 to 47.15 S/m with the addition of 20 wt% strontium hexaferrite, consistent with percolation theory. However, further filler addition hindered charge carrier hopping, leading to a decrease in conductivity. The dielectric constant of the polyaniline matrix also improved with increase in filler loading. The dielectric, magnetic, and combined effects produced a maximum shielding effectiveness of 47 dB at 30 wt% filler loading for a thickness of 2 mm, achieving more than 99.99 % shielding efficiency. The incorporation of magnetic hexaferrite improved impedance matching, leading to increased conduction loss at the interfaces between PANI and hexaferrite, as well as significant magnetic loss due to magnetic resonance. Reflection loss is identified as the primary shielding mechanism in the composites.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"318 ","pages":"Article 118093"},"PeriodicalIF":4.6,"publicationDate":"2026-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146081138","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}
Pub Date : 2026-01-21DOI: 10.1016/j.synthmet.2026.118086
Shohei Horike , Qingshuo Wei
Carbon nanotube (CNT)-based thermoelectric (TE) materials have emerged as promising candidates for low-grade heat harvesting in self-powered Internet of Things (IoT) devices. However, the practical deployment of CNT-film TE modules has been hindered by two critical fabrication challenges, namely short circuits caused by the CNT whiskers that are generated during film dicing, and structural misalignment arising from manual stacking. In this study, a reliable TE module architecture is presented, which integrates n-type CNT films with a flexible printed circuit board (F-PCB) substrate, the latter of which functions simultaneously as an electrical interconnect and an effective insulating layer. A 50-pair TE module fabricated using this approach exhibited an open-circuit voltage of > 20 mV and a maximum output power of > 20 μW under a temperature difference of ∼50 K. When connected to a commercial direct current (DC)-to-DC converter, the module successfully powered a Bluetooth Low Energy (BLE) temperature sensor, enabling real-time wireless data transmission to a smartphone. These results demonstrate that F-PCB-integrated CNT TE modules offer a high-yield, robust, and practical solution for sustainable self-powered IoT sensing technologies.
{"title":"Reliable CNT thermoelectric modules enabled by flexible printed circuit board integration for self-powered IoT sensors","authors":"Shohei Horike , Qingshuo Wei","doi":"10.1016/j.synthmet.2026.118086","DOIUrl":"10.1016/j.synthmet.2026.118086","url":null,"abstract":"<div><div>Carbon nanotube (CNT)-based thermoelectric (TE) materials have emerged as promising candidates for low-grade heat harvesting in self-powered Internet of Things (IoT) devices. However, the practical deployment of CNT-film TE modules has been hindered by two critical fabrication challenges, namely short circuits caused by the CNT whiskers that are generated during film dicing, and structural misalignment arising from manual stacking. In this study, a reliable TE module architecture is presented, which integrates n-type CNT films with a flexible printed circuit board (F-PCB) substrate, the latter of which functions simultaneously as an electrical interconnect and an effective insulating layer. A 50-pair TE module fabricated using this approach exhibited an open-circuit voltage of > 20 mV and a maximum output power of > 20 μW under a temperature difference of ∼50 K. When connected to a commercial direct current (DC)-to-DC converter, the module successfully powered a Bluetooth Low Energy (BLE) temperature sensor, enabling real-time wireless data transmission to a smartphone. These results demonstrate that F-PCB-integrated CNT TE modules offer a high-yield, robust, and practical solution for sustainable self-powered IoT sensing technologies.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"317 ","pages":"Article 118086"},"PeriodicalIF":4.6,"publicationDate":"2026-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146037061","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}
Pub Date : 2026-01-21DOI: 10.1016/j.synthmet.2026.118091
W.A. Abd El-Ghany , A.M. Salem , N.M. Farrage
Polymeric nanocomposites consist of a polymer matrix with dispersed dopants or nanofillers, providing desirable properties that make them suitable for various applications. The PVA/PVP blend and the Sb2S3/PVA/PVP nanocomposites with different concentrations of Sb2S3 powder (1, 3, and 5 wt.%) have been prepared by solution casting method. The dielectric properties and AC conductivity have been studied from room temperature to 413 K in the frequency range 10 Hz–1 MHz. The study showed that adding Sb2S3 up to 3 wt.% increases the dielectric constant to 12.831 at 10 Hz and AC conductivity to 1.846 × 10−10 Scm−1. Additionally, the AC conductivity increases with addition of Sb2S3 at lower frequencies, while it decreases at higher frequencies. The double power law has been applied to the experimental data, indicating that the predominant conduction of the prepared samples obeys the correlated barrier hopping model (CBH), where the values of frequency exponents decrease as the temperature increases. Moreover, the loss tangent shows a peak, which shifts its position towards the high-frequency region as the concentration of Sb2S3 increases up to 3 wt.%. Furthermore, the complex electric modulus, M' and M'', has been analyzed and the relaxation time, τm, has been calculated. The low values of conductivity and dielectric constant of these polymeric nanocomposites make them suitable as insulators for microelectronic devices.
{"title":"A comprehensive analysis of dielectric properties and AC conductivity mechanisms in Sb2S3/PVA/PVP nanocomposites for microelectronic devices","authors":"W.A. Abd El-Ghany , A.M. Salem , N.M. Farrage","doi":"10.1016/j.synthmet.2026.118091","DOIUrl":"10.1016/j.synthmet.2026.118091","url":null,"abstract":"<div><div>Polymeric nanocomposites consist of a polymer matrix with dispersed dopants or nanofillers, providing desirable properties that make them suitable for various applications. The PVA/PVP blend and the Sb<sub>2</sub>S<sub>3</sub>/PVA/PVP nanocomposites with different concentrations of Sb<sub>2</sub>S<sub>3</sub> powder (1, 3, and 5 wt.%) have been prepared by solution casting method. The dielectric properties and AC conductivity have been studied from room temperature to 413 K in the frequency range 10 Hz–1 MHz. The study showed that adding Sb<sub>2</sub>S<sub>3</sub> up to 3 wt.% increases the dielectric constant to 12.831 at 10 Hz and AC conductivity to 1.846 × 10<sup>−10</sup> Scm<sup>−1</sup>. Additionally, the AC conductivity increases with addition of Sb<sub>2</sub>S<sub>3</sub> at lower frequencies, while it decreases at higher frequencies. The double power law has been applied to the experimental data, indicating that the predominant conduction of the prepared samples obeys the correlated barrier hopping model (CBH), where the values of frequency exponents decrease as the temperature increases. Moreover, the loss tangent shows a peak, which shifts its position towards the high-frequency region as the concentration of Sb<sub>2</sub>S<sub>3</sub> increases up to 3 wt.%. Furthermore, the complex electric modulus, M' and M'', has been analyzed and the relaxation time, <em>τ</em><sub>m</sub>, has been calculated. The low values of conductivity and dielectric constant of these polymeric nanocomposites make them suitable as insulators for microelectronic devices.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"318 ","pages":"Article 118091"},"PeriodicalIF":4.6,"publicationDate":"2026-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146045281","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}
Graphitic carbon nitride (g-C3N4) has emerged as a promising non-metal, metal-free semiconductor for solar energy conversion and environmental remediation. In this work, a scalable, template-free synthesis of halogen-doped g-C3N4 nanosheets (X = F, Br, I) was developed via urea–halogen complexes using a simple two-step thermal decomposition strategy. The obtained F-gCN, Br-gCN, and I-gCN photocatalysts exhibited narrowed band gaps, enhanced visible-light absorption, improved charge-carrier separation, higher surface areas, and nanosheet morphologies, which synergistically enhanced their photocatalytic performance. Photocatalytic degradation tests using methylene blue (MB) and rhodamine 6 G (R6G) showed degradation efficiencies of 98 % and 97 %, respectively, within short irradiation times. Degradation intermediates were identified by GC–MS analysis, and mung bean seed germination tests confirmed the reduced toxicity of the treated wastewater, demonstrating its potential agricultural applicability. Frontier molecular orbital (FMO) analysis provided insights into dye reactivity. For malachite green (MG), the HOMO and LUMO energies were −3.45 and −2.73 eV (ΔEgap = 0.72 eV), while for R6G they were −2.09 and −1.70 eV (ΔEgap = 0.39 eV). These narrow energy gaps indicated facile visible-light transitions and strong photoactivity. MG exhibited a higher ionization potential (3.45 eV) and electron affinity (2.73 eV), suggesting greater stability and stronger electron-accepting ability than R6G. In contrast, R6G showed lower hardness (0.20 eV) and higher softness (2.50 eV⁻¹), indicating enhanced chemical reactivity in accordance with the Parr–Pearson HSAB theory. The delocalization of HOMO and LUMO over π-conjugated frameworks accounted for strong light absorption and efficient dye–semiconductor interactions. Overall, this study presents a promising strategy for the rational design of metal-free photocatalysts for environmental remediation and sustainable agriculture.
石墨化氮化碳（g-C3N4）是一种很有前途的非金属、无金属半导体材料，可用于太阳能转换和环境修复。在这项工作中，利用简单的两步热分解策略，通过尿素-卤素配合物，开发了一种可扩展的，无模板的卤素掺杂g-C3N4纳米片（X = F, Br， I）的合成方法。所得的F-gCN、Br-gCN和I-gCN光催化剂具有窄带隙、增强可见光吸收、改善电荷载流子分离、更高的比表面积和纳米片形貌等特性，这些特性协同提高了它们的光催化性能。亚甲基蓝（MB）和罗丹明6 G （R6G）的光催化降解试验表明，在短照射时间内，降解效率分别为98 %和97 %。通过气相色谱-质谱分析鉴定了降解中间体，绿豆种子萌发试验证实了处理后废水的毒性降低，证明了其潜在的农业适用性。前沿分子轨道（FMO）分析提供了对染料反应性的深入了解。孔雀石绿（MG）的HOMO和LUMO能量分别为−3.45和−2.73 eV （ΔEgap = 0.72 eV）， R6G的HOMO和LUMO能量分别为−2.09和−1.70 eV （ΔEgap = 0.39 eV）。这些狭窄的能隙表明容易的可见光跃迁和强的光活性。MG具有更高的电离势（3.45 eV）和电子亲和力（2.73 eV），表明其稳定性和电子接受能力强于R6G。相反，R6G表现出较低的硬度（0.20 eV）和较高的柔软度（2.50 eV⁻¹），表明根据Parr-Pearson HSAB理论，R6G的化学反应性增强。HOMO和LUMO在π共轭框架上的离域导致了强光吸收和高效染料-半导体相互作用。总之，本研究为合理设计用于环境修复和可持续农业的无金属光催化剂提供了一个有希望的策略。
{"title":"Integrating DFT insights and photocatalytic performance of halogen-doped graphitic carbon nitride for sustainable wastewater remediation","authors":"Dhanapal Vasu , Moorthi Pichumani , Te-Wei Chiu , Shih-Hsien Chang","doi":"10.1016/j.synthmet.2026.118084","DOIUrl":"10.1016/j.synthmet.2026.118084","url":null,"abstract":"<div><div>Graphitic carbon nitride (g-C<sub>3</sub>N<sub>4</sub>) has emerged as a promising non-metal, metal-free semiconductor for solar energy conversion and environmental remediation. In this work, a scalable, template-free synthesis of halogen-doped g-C<sub>3</sub>N<sub>4</sub> nanosheets (X = F, Br, I) was developed via urea–halogen complexes using a simple two-step thermal decomposition strategy. The obtained F-gCN, Br-gCN, and I-gCN photocatalysts exhibited narrowed band gaps, enhanced visible-light absorption, improved charge-carrier separation, higher surface areas, and nanosheet morphologies, which synergistically enhanced their photocatalytic performance. Photocatalytic degradation tests using methylene blue (MB) and rhodamine 6 G (R6G) showed degradation efficiencies of 98 % and 97 %, respectively, within short irradiation times. Degradation intermediates were identified by GC–MS analysis, and mung bean seed germination tests confirmed the reduced toxicity of the treated wastewater, demonstrating its potential agricultural applicability. Frontier molecular orbital (FMO) analysis provided insights into dye reactivity. For malachite green (MG), the HOMO and LUMO energies were −3.45 and −2.73 eV (ΔEgap = 0.72 eV), while for R6G they were −2.09 and −1.70 eV (ΔEgap = 0.39 eV). These narrow energy gaps indicated facile visible-light transitions and strong photoactivity. MG exhibited a higher ionization potential (3.45 eV) and electron affinity (2.73 eV), suggesting greater stability and stronger electron-accepting ability than R6G. In contrast, R6G showed lower hardness (0.20 eV) and higher softness (2.50 eV⁻¹), indicating enhanced chemical reactivity in accordance with the Parr–Pearson HSAB theory. The delocalization of HOMO and LUMO over π-conjugated frameworks accounted for strong light absorption and efficient dye–semiconductor interactions. Overall, this study presents a promising strategy for the rational design of metal-free photocatalysts for environmental remediation and sustainable agriculture.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"318 ","pages":"Article 118084"},"PeriodicalIF":4.6,"publicationDate":"2026-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146045282","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}
A series of mono- and di-methoxysubstituted benzo[b]naphtho[2,1-d] and [1,2-d]thiophenes was synthesized via Mallory-Katz cyclization with methoxy group placed at 4-, 2,4-, 1,3- and 3,4-positions. Obtained tetracyclic thiophene-containing aromatic compounds were characterized by UV-Vis, fluorescence spectroscopy and cyclic voltammetry measurements. For meta-substituted derivatives (1,3- and 2,4-) rather high fluorescence quantum yields were found (ca. 0.15 and 0.25 for [2,1-d] and [1,2-d] series, respectively). Besides, fluorescence spectra of 3,4- and 1,3-benzo[b]naphtho[1,2-d]thiophenes exhibit rather narrow fluorescence (FWHM 58 nm and 52 nm). Crystal structures of 2,4- and 3,4-benzo[b]naphtho[1,2-d]thiophenes (6b and 6d) were studied. Crystal packings of these can be described as "shifted sandwich herringbone" and "layer-like herringbone". Molecules in 6d crystals exhibit non-planar distortions and the absence of π-π stacking interactions. Charges mobilities of 6b and 6d for ca. 1 μm film measured to be of the order of 10−4 cm2V−1s−1.
{"title":"Naphthobenzothiophene of varied geometrical shape and π-donor positions: Synthesis and properties","authors":"Andrey Khoroshutin , Vladislav Eliseev , Polina Yaltseva , Valentina Karnoukhova , Anna Moiseeva , Alexey Alexandrov , Sergey Tokarev , Alexander Anisimov , Dmitry Lypenko , Yuri Fedorov , Olga Fedorova","doi":"10.1016/j.synthmet.2026.118085","DOIUrl":"10.1016/j.synthmet.2026.118085","url":null,"abstract":"<div><div>A series of mono- and di-methoxysubstituted benzo[<em>b</em>]naphtho[2,1-<em>d</em>] and [1,2-<em>d</em>]thiophenes was synthesized <em>via</em> Mallory-Katz cyclization with methoxy group placed at 4-, 2,4-, 1,3- and 3,4-positions. Obtained tetracyclic thiophene-containing aromatic compounds were characterized by UV-Vis, fluorescence spectroscopy and cyclic voltammetry measurements. For meta-substituted derivatives (1,3- and 2,4-) rather high fluorescence quantum yields were found (<em>ca. 0.15</em> and <em>0.25</em> for [2,1-<em>d</em>] and [1,2-<em>d</em>] series, respectively). Besides, fluorescence spectra of 3,4- and 1,3-benzo[<em>b</em>]naphtho[1,2-<em>d</em>]thiophenes exhibit rather narrow fluorescence (FWHM 58 nm and 52 nm). Crystal structures of 2,4- and 3,4-benzo[<em>b</em>]naphtho[1,2-<em>d</em>]thiophenes (<strong>6b</strong> and <strong>6d</strong>) were studied. Crystal packings of these can be described as \"shifted sandwich herringbone\" and \"layer-like herringbone\". Molecules in <strong>6d</strong> crystals exhibit non-planar distortions and the absence of π-π stacking interactions. Charges mobilities of <strong>6b</strong> and <strong>6d</strong> for <em>ca.</em> 1 μm film measured to be of the order of 10<sup>−4</sup> cm<sup>2</sup>V<sup>−1</sup>s<sup>−1</sup>.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"318 ","pages":"Article 118085"},"PeriodicalIF":4.6,"publicationDate":"2026-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146045279","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}
Pub Date : 2026-01-20DOI: 10.1016/j.synthmet.2026.118083
K. Fatemeh Mashhadban, Ghasem Najafpour Darzi, Leila Gorgani
Abnormal urea levels are important clinical indicators of kidney and metabolic disorders. Therefore, developing sensitive and reliable urea detection systems is crucial for clinical diagnostics as well as applications in food quality control and environmental monitoring. In this study, a chitosan (CS)-stabilized hybrid nanocomposite composed of a copper-based metal–organic framework (Cu-MOF) and single-walled carbon nanotubes (SWCNTs) was synthesized and used to construct an enzymatic electrochemical biosensor. Urease was immobilized onto the CS-SWCNTs/Cu-MOF-modified glassy carbon electrode to enable selective urea recognition. The sensor design parameters, including the optimal pH, temperature, and concentrations of the nanocomposite and enzyme, were systematically optimized to enhance analytical performance. The resulting biosensor demonstrates excellent sensing performance in detecting urea, showing a wide detection range of 0.1–20 mM, a sensitivity of 2.65 μA.mM−1.cm−1, and a low detection limit of 1.3 µM. It also provides a rapid response time of 5 s, good operational stability, satisfactory reproducibility, and a storage lifetime of up to 30 days. Furthermore, the sensor demonstrates strong selectivity against common interferents and achieves accurate urea quantification in human serum samples, highlighting its potential for clinical use.
尿素水平异常是肾脏和代谢紊乱的重要临床指标。因此，开发灵敏可靠的尿素检测系统对于临床诊断以及食品质量控制和环境监测的应用至关重要。在本研究中，合成了一种由铜基金属有机骨架（Cu-MOF）和单壁碳纳米管（SWCNTs）组成的壳聚糖（CS）稳定的杂化纳米复合材料，并将其用于构建酶电化学生物传感器。将脲酶固定在CS-SWCNTs/ cu - mof修饰的玻碳电极上，以实现尿素的选择性识别。系统优化了传感器的设计参数，包括最佳pH、温度、纳米复合材料和酶的浓度，以提高分析性能。该传感器具有良好的尿素检测性能，检测范围为0.1 ~ 20 mM，灵敏度为2.65 μA.mM−1。cm−1，低检出限为1.3 µM。它还提供5 s的快速响应时间，良好的操作稳定性，令人满意的再现性和长达30天的存储寿命。此外，该传感器对常见干扰具有很强的选择性，并能在人血清样品中实现准确的尿素定量，突出了其临床应用潜力。
{"title":"Fabrication of enzymatic electrochemical biosensor based on SWCNTs/Cu-MOF composite for detection of urea","authors":"K. Fatemeh Mashhadban, Ghasem Najafpour Darzi, Leila Gorgani","doi":"10.1016/j.synthmet.2026.118083","DOIUrl":"10.1016/j.synthmet.2026.118083","url":null,"abstract":"<div><div>Abnormal urea levels are important clinical indicators of kidney and metabolic disorders. Therefore, developing sensitive and reliable urea detection systems is crucial for clinical diagnostics as well as applications in food quality control and environmental monitoring. In this study, a chitosan (CS)-stabilized hybrid nanocomposite composed of a copper-based metal–organic framework (Cu-MOF) and single-walled carbon nanotubes (SWCNTs) was synthesized and used to construct an enzymatic electrochemical biosensor. Urease was immobilized onto the CS-SWCNTs/Cu-MOF-modified glassy carbon electrode to enable selective urea recognition. The sensor design parameters, including the optimal pH, temperature, and concentrations of the nanocomposite and enzyme, were systematically optimized to enhance analytical performance. The resulting biosensor demonstrates excellent sensing performance in detecting urea, showing a wide detection range of 0.1–20 mM, a sensitivity of 2.65 μA.mM<sup>−1</sup>.cm<sup>−1</sup>, and a low detection limit of 1.3 µM. It also provides a rapid response time of 5 s, good operational stability, satisfactory reproducibility, and a storage lifetime of up to 30 days. Furthermore, the sensor demonstrates strong selectivity against common interferents and achieves accurate urea quantification in human serum samples, highlighting its potential for clinical use.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"318 ","pages":"Article 118083"},"PeriodicalIF":4.6,"publicationDate":"2026-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146045280","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}
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