Journal of Materials Chemistry C最新文献

{"title":"Facile modification of multi-resonance acceptors and donors in intramolecular TSCT-TADF emitters for OLEDs: a computational study","authors":"Singaravel Nathiya, Murugesan Panneerselvam and Luciano T. Costa","doi":"10.1039/D6TC00464D","DOIUrl":"https://doi.org/10.1039/D6TC00464D","url":null,"abstract":"<p >Recently, through-space charge transfer (TSCT) has attracted considerable interest in the development of thermally activated delayed fluorescence (TADF) emitters with high radiative (<em>k</em><small>_r</small>) and reverse intersystem crossing (<em>k</em><small>_RISC</small>) rates, along with narrow emission. However, achieving these properties simultaneously remains challenging. To address this, a series of eighteen TSCT-TADF molecules were designed by extending the reported carbazole (Cz) donor with additional diphenylamine (DPA) and dimethylacridine (DMAC) donors, combined with multi-resonance organoboron acceptors (MRAs) containing oxygen (OB) and heavy atoms such as sulfur (OBS) and selenium (OBSe). The molecular frameworks are based on phenyl and pyridine core scaffolds, connected <em>via</em> a <em>tert</em>-butyl carbazole (tCz) linker, enabling a systematic investigation of the effects of donors and heavy-atom substitution on the photophysical and electronic properties using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The findings reveal that phenyl diphenylamine (PDPA) containing molecules with MRA exhibit low Δ<em>E</em><small>_ST</small>, moderate SOC, and enhanced radiative (<em>k</em><small>_r</small>) and effective RISC rates. The desired properties are achieved in the PDPA with the OB molecule showing reduced structural relaxation and achieving a narrow FWHM compared to the experimental molecule, while maintaining high PLQY. Furthermore, the incorporation of OBS with PDPA leads to broader emission than OBSe, attributed to increased structural relaxation and higher reorganization energy. These findings highlight that donor strength, along with the MRA acceptor, plays a key role in determining the efficiency of TSCT-TADF molecules and offers a rational design strategy for next-generation emitters, enabling high-performance OLEDs with improved colour purity and emission efficiency.</p>","PeriodicalId":84,"journal":{"name":"Journal of Materials Chemistry C","volume":" 24","pages":" 10841-10853"},"PeriodicalIF":5.1,"publicationDate":"2026-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148314703","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An AIE-active multi-stimuli responsive fluorophore with solvatochromic, acidochromic, and ultrasensitive Cu2+-sensing capabilities: anti-counterfeiting, latent fingerprint, bioimaging and food sample analysis","authors":"Pankaj Haloi, Ram Kumar Mandal, Abhinav Jain, Jebiti Haribabu, Daniel Moraga and Pranjit Barman","doi":"10.1039/D6TC00611F","DOIUrl":"https://doi.org/10.1039/D6TC00611F","url":null,"abstract":"<p >The fluorescence of AIEE materials changes characteristically in response to stimuli such as heat, solvent environment, or applied mechanical force. In this work, a new Schiff base fluorophore (<strong>HP</strong>), derived from a 9-fluorenone hydrazone, was synthesized. The molecular structure of <strong>HP</strong> was validated using FT-IR, NMR, and ESI-MS techniques. Photophysical investigations showed that <strong>HP</strong> displays typical AIEE characteristics, emitting intense yellowish-green fluorescence in 90% water fractions. Interestingly, <strong>HP</strong> exhibited multi-stimuli-responsive fluorescence behavior. A significant solvatochromic response was observed, with the emission properties changing progressively with increasing solvent polarity from hexane to DMSO, which was attributed to ICT processes. Moreover, <strong>HP</strong> showed reversible acidochromic behavior resulting from protonation of the imine moiety, which induced a red-shift in emission along with a decrease in energy band gap; this feature was further exploited in the development of a fluorescent anti-counterfeiting system. In addition, <strong>HP</strong> demonstrated excellent sensitivity toward Cu<small>²⁺</small> ions, achieving a low LOD of 4.7 nM. Binding studies indicated a 2 : 1 stoichiometric interaction between <strong>HP</strong> and Cu<small>²⁺</small> ions, with a binding constant of 1.03 × 10<small>⁴</small> M<small>⁻¹</small>. Moreover, <strong>HP</strong> was successfully employed for latent fingerprint visualization. The probe also proved effective for Cu<small>²⁺</small> detection in real food samples and living cells. Overall, this study presents a new strategy for the development of AIEE-active, multi-stimuli-responsive fluorescent materials with promising applications in metal ion sensing, fingerprint analysis, and bioimaging investigations.</p>","PeriodicalId":84,"journal":{"name":"Journal of Materials Chemistry C","volume":" 21","pages":" 8916-8929"},"PeriodicalIF":5.1,"publicationDate":"2026-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148146918","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Shape-directed self-assembly into columnar phases: beyond the discotic paradigm","authors":"Alakananda Patra and Sandeep Kumar","doi":"10.1039/D6TC00381H","DOIUrl":"https://doi.org/10.1039/D6TC00381H","url":null,"abstract":"<p >The study of columnar liquid crystals (LCs) has historically been dominated by discotic molecules, where planar disc-shaped molecules stack into one-dimensional wires. However, there exists a plethora of non-discotic architectures, such as calamitic, phasmidic, conic, and bent-core, which can defy the classical geometric expectations to form a columnar phase with simple structural modifications. Herein, supramolecular mechanisms such as nanophase segregation, geometric frustration, and supramolecular aggregation were examined, which nudge these non-conventional tectons to achieve columnar self-assembly. Although the structural diversity of mesogens is extensive, the fundamental forces governing the columnar order can be established as interfacial curvature and spatial volumetric mismatch. This review offers a targeted look at examples of non-conventional liquid crystals to establish the ability of minor functional modifications to generate significant shape disparity, which drives self-assembly into distinct columnar patterns.</p>","PeriodicalId":84,"journal":{"name":"Journal of Materials Chemistry C","volume":" 22","pages":" 9350-9384"},"PeriodicalIF":5.1,"publicationDate":"2026-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148208702","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Blatter diradicals with planar chirality: investigation of through-space spin–spin coupling in regioisomeric derivatives of [2.2]paracyclophane","authors":"Vinod K. Vishwakarma, Anna Pietrzak and Piotr Kaszyński","doi":"10.1039/D6TC00451B","DOIUrl":"https://doi.org/10.1039/D6TC00451B","url":null,"abstract":"<p >To assess topological through-space spin coupling ability of the planarly prochiral [2.2]paracyclophane scaffold, three regioisomeric benzo[<em>e</em>][1,2,4]triazinyl diradicals are investigated by spectroscopic (UV-vis, ECD, EPR), electrochemical, XRD and magnetic methods. VT-EPR analysis revealed modest preference for open-shell singlet ground state for all diradicals. Experimental data are augmented with DFT results.</p>","PeriodicalId":84,"journal":{"name":"Journal of Materials Chemistry C","volume":" 19","pages":" 8011-8015"},"PeriodicalIF":5.1,"publicationDate":"2026-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147978723","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design and theoretical investigation of a switchable and tunable terahertz absorber based on graphene and vanadium dioxide","authors":"Jue Wang, Chunming Wang, Hengli Feng, Lan Zhang, Junming Li, Yang Liu, Wenqiang Shi, Hongyan Meng and Yachen Gao","doi":"10.1039/D6TC00237D","DOIUrl":"https://doi.org/10.1039/D6TC00237D","url":null,"abstract":"<p >This work proposes a switchable and tunable asymmetric cross-shaped terahertz metamaterial absorber, which employs a metal-dielectric-metal (MDM) structure, based on graphene and vanadium dioxide. A theoretical analysis of the absorber's absorption characteristics was conducted using the finite-difference time-domain (FDTD) technique, which indicates that the absorption of the absorber can dynamically switch between single band and triple band <em>via</em> VO<small>₂</small> temperature-driven reversible insulator-to-metal phase transition. Specifically, the absorber exhibits single-band absorption above 90% from 1.45 to 4.13 THz in the VO<small>₂</small> insulating state, while it exhibits triple-band absorption above 80% (covering 1.67–3.84, 7.13–8.26, and 12.07–12.75 THz) when VO<small>₂</small> transitions to the metallic state. By tuning VO<small>₂</small>'s electrical conductivity and graphene's Fermi level, metasurface amplitude can be precisely adjusted. Additionally, impedance matching principles and transmission line theory were employed to analyze the absorber's operational mechanism. Finally, this study also examined the effect of polarization and incidence angle on absorption.</p>","PeriodicalId":84,"journal":{"name":"Journal of Materials Chemistry C","volume":" 24","pages":" 10581-10591"},"PeriodicalIF":5.1,"publicationDate":"2026-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148314667","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Coexistence of the quantum anomalous Hall and anomalous Nernst effects in Cr-doped NaMgX (X = P, As, Sb) monolayers","authors":"Xianglin Liu, Huiyun Fu, Junjie He, Yuli Xiong, Jie Zhang, Shoubing Ding, Zhenxiang Cheng and Zhimin Wu","doi":"10.1039/D6TC00894A","DOIUrl":"https://doi.org/10.1039/D6TC00894A","url":null,"abstract":"<p >The integration of both the quantum anomalous Hall effect (QAHE) and the anomalous Nernst effect (ANE) into a single material system is critical yet remains a significant challenge for the advancement of multifunctional quantum devices. Herein, based on first-principles calculations, we predict that Cr-doped NaMgX (X = P, As, Sb) monolayers constitute a promising multifunctional platform for the simultaneous realization of both effects. The monolayers demonstrate robust structural, dynamic, and thermal stability—as evidenced by cohesive energy calculations, phonon spectra, and AIMD simulations—alongside high Curie-temperature (<em>T</em><small>_C</small>) ferromagnetism that remains insensitive to Hubbard <em>U</em> variations. Our analysis reveals that Na<small>₁₂</small>Mg<small>₁₀</small>Cr<small>₂</small>X<small>₁₂</small> monolayers behave as 100% spin-polarized Weyl semimetals and maintain their topological stability under strain in the absence of spin–orbit coupling (SOC). Upon the introduction of SOC, the ferromagnetic Weyl semimetal phase undergoes a transition into a ferromagnetic topological insulator, characterized by a Chern number |<em>C</em>| = 1, well-defined chiral edge states, and a quantized Hall conductivity plateau. Notably, substantial anomalous Nernst coefficients are achieved, peaking at 6.02 A (m K)<small>⁻¹</small> for Na<small>₁₂</small>Mg<small>₁₀</small>Cr<small>₂</small>As<small>₁₂</small> at 50 K. These findings establish Cr-doped NaMgX monolayers as a versatile platform hosting concurrent QAHE and ANE, paving the way for integrated, low-power microelectronic and thermal energy conversion devices.</p>","PeriodicalId":84,"journal":{"name":"Journal of Materials Chemistry C","volume":" 24","pages":" 10745-10754"},"PeriodicalIF":5.1,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148314693","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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 electromagnetic shielding properties of Ti3(C1−yNy)2Tx/CNT:PANI films","authors":"Muhammad Irfan Jahanger, Maaz Ullah Khan, Sumair Ahmed Soomro, Yihan Liang, Chengwen Bin, Man Jiang, Qingguo Feng and Chunfeng Hu","doi":"10.1039/D6TC00840B","DOIUrl":"https://doi.org/10.1039/D6TC00840B","url":null,"abstract":"<p >MXenes (M<small>_<em>x</em></small>) exhibit excellent electromagnetic interference (EMI) shielding properties. However, the inherent restacking tendency and oxidation susceptibility of MXenes pose challenges for their practical application. In this study, Ti<small>₃</small>(C<small>_{1−<em>y</em>}</small>N<small>_<em>y</em></small>)<small>₂</small>T<small>_<em>x</em></small> (<em>y</em> = 0.3, 0.5) MXene nanosheets were introduced into multi-walled carbon nanotube:polyaniline (C:P), and M<small>_<em>x</em></small>/C:P composite films were fabricated <em>via</em> a self-assembly technique. The optimized M<small>_<em>x</em></small>/C:P20 composite films containing 80 wt% MXene loading exhibited the highest EMI shielding effectiveness (SE<small>_<em>T</em></small>), reaching 45.03 dB and 41.93 dB. Due to the synergistic interaction between MXenes and C:P, the absorption contribution increased significantly, thereby enhancing the electromagnetic shielding performance of M<small>_<em>x</em></small>/C:P composites. These findings highlight the potential of carbonitride MXene-based composites as lightweight and efficient candidates for next-generation EMI shielding applications.</p>","PeriodicalId":84,"journal":{"name":"Journal of Materials Chemistry C","volume":" 24","pages":" 10765-10776"},"PeriodicalIF":5.1,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148314695","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Resonant level and band splitting boost the thermoelectric performance of p-type polycrystalline SnSe","authors":"Chunlu Wu, Xiao-Lei Shi, Meng Li, Wei-Di Liu, Daohao Li, Liangkui Zhu, Pei Yuan, Zhuanghao Zheng, Lina Cheng, Zhi-Gang Chen and Xiangdong Yao","doi":"10.1039/D6TC00660D","DOIUrl":"https://doi.org/10.1039/D6TC00660D","url":null,"abstract":"<p >Due to its abundant raw-material resources, high intrinsic Seebeck coefficient, and low intrinsic thermal conductivity, SnSe has emerged as a standout among numerous thermoelectric materials. However, achieving thermoelectric performance in polycrystalline SnSe that approaches the high-performance single-crystal materials remains a challenge. Here, we design high-performance p-type polycrystalline SnSe co-doped with Ge and Ga by validating through first-principles calculations. Ge-doping causes band splitting and reduced bandgap of SnSe, while Ga-doping introduces resonant levels, thereby synergistically enhancing its originally low intrinsic carrier concentration to improve electrical conductivity. Additionally, co-doping introduces intensive point defects and other lattice defects, which strengthen phonon scattering and effectively reduce thermal conductivity. As a result, the <em>ZT</em> value of polycrystalline Sn<small>_0.955</small>Ge<small>_0.005</small>Ga<small>_0.04</small>Se reached 1 at 773 K. The findings highlight the significant importance of rational band engineering in achieving excellent thermoelectric performance and advancing the progress of thermoelectric technology.</p>","PeriodicalId":84,"journal":{"name":"Journal of Materials Chemistry C","volume":" 24","pages":" 10553-10563"},"PeriodicalIF":5.1,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148314664","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Research progress on polycrystalline SnSe-based thermoelectric materials","authors":"Xingxing Wang, Shizhuo Shang, Zhipeng Yuan, Wei Wang, Rocco Lupoi, Jianjun Shi, Shuo Yin, Peng He and Yunfeng Chang","doi":"10.1039/D6TC00277C","DOIUrl":"https://doi.org/10.1039/D6TC00277C","url":null,"abstract":"<p >Single-crystal SnSe exhibits outstanding thermoelectric performance; however, its poor mechanical properties, high preparation cost, and limited scalability have hindered its practical application. In contrast, polycrystalline SnSe, which combines intrinsically low lattice thermal conductivity derived from its layered structure, tunable carrier transport characteristics, and superior processability and industrial potential, has emerged as an important research focus in the field of mid-temperature thermoelectric energy conversion. This review systematically summarizes the research progress in polycrystalline SnSe thermoelectric materials over the past five years, with particular emphasis on their fundamental characteristics, preparation process optimization, doping regulation, non-composite structural engineering, and composite/heterointerface engineering. Available studies show that, through the synergistic regulation of coupled electrical and thermal transport <em>via</em> grain-boundary chemistry control, oxide removal, multiscale defect engineering, band-structure modulation, and functional interface design, the thermoelectric performance of polycrystalline SnSe has been markedly improved from its initially modest level. In some systems, the <em>ZT</em> value has exceeded 3.0, demonstrating promising application potential. Meanwhile, current research has shifted from the sole pursuit of peak <em>ZT</em> toward the comprehensive optimization of broad-temperature-range performance, composite design, structural reliability, and device applicability. Finally, this review summarizes the key challenges that remain in polycrystalline SnSe, including doping mechanisms, interface effects, long-term thermal stability, and scalable reproducible fabrication, and provides an outlook on future development directions, with the aim of offering guidance for the design and application of high-performance SnSe-based thermoelectric materials.</p>","PeriodicalId":84,"journal":{"name":"Journal of Materials Chemistry C","volume":" 19","pages":" 7967-7989"},"PeriodicalIF":5.1,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147978720","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Through-space cation–π quadrupole–monopole design enables selective suppression of third-order nonlinear optical Kerr effects","authors":"Daniels Jelisejevs, Arturs Bundulis, Anete Sapne and Kaspars Leduskrasts","doi":"10.1039/D6TC00480F","DOIUrl":"https://doi.org/10.1039/D6TC00480F","url":null,"abstract":"<p >Organic materials capable of exhibiting high-order nonlinear optical responses are central to the advancement of photonic technologies. However, the molecular-level mechanisms that govern selective control over nonlinear optical response-order remain limited. Here, we employ a quadrupole–monopole design strategy based on intramolecular through-space cation–π interaction to uncover a new principle for tuning nonlinear optical behavior in purely organic systems. A series of π<small>⁺</small>–π conjugates were synthesized and systematically analyzed using Z-scan measurements. We demonstrate that intramolecular quadrupole–monopole coupling selectively suppresses the third-order Kerr effect, while enabling a pure fifth-order nonlinear optical response. The magnitude of the fifth-order response correlates with the electrostatic interaction strength between the π and π<small>⁺</small> centers, following a 1/<em>R</em><small>⁴</small> dependence characteristic of monopole-induced dipole polarization. These findings establish electrostatic through-space coupling as a general design principle for inverting the optical nonlinearity hierarchy in organic materials.</p>","PeriodicalId":84,"journal":{"name":"Journal of Materials Chemistry C","volume":" 24","pages":" 10805-10812"},"PeriodicalIF":5.1,"publicationDate":"2026-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/tc/d6tc00480f?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148314699","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}