Duncan Miertschin, Sundar Kunwar, Balaram Regmi, Poshan Kandel, Peter Bencok, Zheng Gai, Luis M Martinez, Prashant Padmanabhan, Lide Yao, Yu-Wei Chen, Yen-Lin Huang, Sebastiaan van Dijken, Alessandro R Mazza, Nick A Shepelin, Alan Farhan
{"title":"Correction: Coexistence of relaxor ferroelectricity and magnetism in hexagonal high-entropy manganite thin films.","authors":"Duncan Miertschin, Sundar Kunwar, Balaram Regmi, Poshan Kandel, Peter Bencok, Zheng Gai, Luis M Martinez, Prashant Padmanabhan, Lide Yao, Yu-Wei Chen, Yen-Lin Huang, Sebastiaan van Dijken, Alessandro R Mazza, Nick A Shepelin, Alan Farhan","doi":"10.1039/d6tc90146h","DOIUrl":"https://doi.org/10.1039/d6tc90146h","url":null,"abstract":"<p><p>[This corrects the article DOI: 10.1039/D6TC01787H.].</p>","PeriodicalId":84,"journal":{"name":"Journal of Materials Chemistry C","volume":" ","pages":""},"PeriodicalIF":5.1,"publicationDate":"2026-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13720867/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149316138","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}
Biljana Pejova, Julio A do Nascimento, Rola Moussa, Fayzah Talbi, Adam Kerrigan, Leonardo Lari, Richard Douthwaite, Ljupcho Pejov, Vlado K Lazarov
{"title":"Extending semiconductor plasmonics to the UV: Fano resonances and disorder engineering in Ag-In-S nanoparticles.","authors":"Biljana Pejova, Julio A do Nascimento, Rola Moussa, Fayzah Talbi, Adam Kerrigan, Leonardo Lari, Richard Douthwaite, Ljupcho Pejov, Vlado K Lazarov","doi":"10.1039/d6tc02675c","DOIUrl":"10.1039/d6tc02675c","url":null,"abstract":"<p><p>We report widely tunable plasmonic resonance in ternary Ag-In-S and quaternary Ag-In-S-Zn semiconductor nanoparticles (NPs), that exhibit intraband free-carrier localized surface plasmon resonance (LSPR) in the NIR and interband-driven plasmon/plexcitonic Fano mode in the UV spectral regions (300-350 nm), extending semiconductor plasmonics to short wavelengths. These plasmonic properties are precisely tailored by controlling electronic structure, including energy band gaps and Urbach energies in addition to free charge carrier concentration <i>via</i> extrinsic Zn-doping and sonochemically controlled structural disorder. While NIR LSPR bands are symmetric, the UV plasmonic peaks are notably asymmetric and can be modelled with a Fano-like band shape function. The nature of the asymmetry is quantum-mechanical <i>i.e.</i> a Fano-like resonance between a continuous plasmon state and a discrete electronic excitation. By interpolating the experimental interband plasmonic bands in the UV region with a generalized Fano line shape function, relevant parameters such as plasmon damping, resonance energy and asymmetry factor were obtained. In addition, we show that a classical electrodynamics approach based on a driven-damped oscillator also reproduces the asymmetry. The demonstrated plasmon-exciton coupling in Ag-In-S based NPs, which is tunable <i>via</i> both external doping and sonochemical processing, offers a new platform for potential applications requiring precise control of plasmon absorption across a wide spectral region.</p>","PeriodicalId":84,"journal":{"name":"Journal of Materials Chemistry C","volume":" ","pages":""},"PeriodicalIF":5.1,"publicationDate":"2026-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13728871/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149316139","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}
Camila Negrete-Vergara, Vladislav Slama, Elnaz Zyaee, Hans-Martin Frey, Silvio Decurtins, Thomas Feurer, Ursula Röthlisberger, Shi-Xia Liu
{"title":"Programming intramolecular charge transfer in NDI-pyrene paracyclophanes through distance and linker design.","authors":"Camila Negrete-Vergara, Vladislav Slama, Elnaz Zyaee, Hans-Martin Frey, Silvio Decurtins, Thomas Feurer, Ursula Röthlisberger, Shi-Xia Liu","doi":"10.1039/d6tc02775j","DOIUrl":"https://doi.org/10.1039/d6tc02775j","url":null,"abstract":"<p><p>Through-space charge transfer (TSCT) in electron donor-acceptor (D-A) molecules is a powerful strategy for controlling excited-state processes. However, the influence of molecular architecture on TSCT dynamics remains poorly understood. Herein, we report a series of naphthalene diimide (NDI)-pyrene (Py) D-A paracyclophanes (PCPs) with systematically varied interchromophore distance and spatial arrangement <i>via</i> different linkers: phenylene (NDI-Ph-Py), benzylamine (NDI-BnNH-Py), and adamantylamine (NDI-AdaNH-Py). All PCPs exhibit low-energy CT absorption bands absent in the corresponding reference compounds, confirming efficient intramolecular TSCT interactions. Combined spectroscopic, electrochemical, and computational studies reveal that the TSCT strength and energies are highly sensitive to linker structure, rigidity, and NDI-Py separation. Furthermore, femtosecond transient absorption spectroscopy shows multiple CT states and distinct relaxation pathways governed by linker properties. NDI-AdaNH-Py exhibits CT-state formation on the sub-picosecond timescale, facilitated by the short NDI-Py separation distance and substantial orbital overlap. NDI-Ph-Py, with the shortest interchromophore distance, strongest electronic coupling, and rigid structure, further promotes the formation of an exciplex state. These findings demonstrate that linker engineering is an effective means of modulating TSCT interactions, providing valuable design principles for the development of next-generation functional organic materials.</p>","PeriodicalId":84,"journal":{"name":"Journal of Materials Chemistry C","volume":" ","pages":""},"PeriodicalIF":5.1,"publicationDate":"2026-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13718283/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149293305","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}
Julia Feye, David Rudolph, Jens Treptow, Eileen List, Luan Passini, Aritz Lafuente, Frank Mickoleit, Sophia Tessaro, Andreas Maurer, Serhat Ilbey, Jochen Franke, René Uebe, Dirk Schüler, Alejandro G Roca, Clément Roux, Hans-Achim Wagenknecht, Claus Feldmann, Peter W Roesky, Esther S Rösch
{"title":"Exploring the design space of SMART RHESINs as a modular nanocapsule platform for functional magnetic nanoparticles.","authors":"Julia Feye, David Rudolph, Jens Treptow, Eileen List, Luan Passini, Aritz Lafuente, Frank Mickoleit, Sophia Tessaro, Andreas Maurer, Serhat Ilbey, Jochen Franke, René Uebe, Dirk Schüler, Alejandro G Roca, Clément Roux, Hans-Achim Wagenknecht, Claus Feldmann, Peter W Roesky, Esther S Rösch","doi":"10.1039/d6tc02161a","DOIUrl":"10.1039/d6tc02161a","url":null,"abstract":"<p><p>Magnetic core/shell nanoparticles (CSNPs) are central to emerging imaging and theranostic concepts, yet translating different magnetic payloads into a common, chemically addressable and functionally expandable architecture remains challenging. SMART RHESIN nanocapsules encapsulate different magnetic nanoparticle (NP) systems within a protective phenolic resin shell and permit structural variation and post-synthetic functionalisation. Here we map the design space of SMART RHESIN phenolic resin hollow nanocapsules across 52 reactions varying monomer choice, CSNP type, loading, co-encapsulation, and polymer additives. The platform incorporates magnetic payloads ranging from lab-synthesised magnetite to commercial iron oxides and cubic NPs, while identifying biogenic magnetosomes as a boundary case for the present synthesis conditions, with the resulting nanocapsule diameter (about 100 to 400 nm) and shell thickness (about 10 to 80 nm) varying systematically with the choice of CSNP system and reaction conditions. Magnetic particle spectroscopy (MPS) indicates reduced viscosity-induced phase shifts for selected representative formulations from this expanded compositional set, phantom MPI demonstrates multi-colour imaging that resolves aqueous and immobilised SR29 signals within a single field of view, and surface carboxylates enable post-synthetic modification, illustrated by <sup>18</sup>F-radiolabelling for PET/CT. These findings establish SMART RHESINs as a versatile nanocapsule platform for integrating magnetic NPs with additional optical, radiochemical and future targeting functionalities.</p>","PeriodicalId":84,"journal":{"name":"Journal of Materials Chemistry C","volume":" ","pages":""},"PeriodicalIF":5.1,"publicationDate":"2026-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13679676/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149226714","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}
Theresa K Mautz, Fabian Gasser, Roland Resel, Fernando G Warchomicka, Christian Slugovc, Sergey M Borisov
{"title":"Phosphorescent surface-anchored metal-organic frameworks for optical sensing of oxygen.","authors":"Theresa K Mautz, Fabian Gasser, Roland Resel, Fernando G Warchomicka, Christian Slugovc, Sergey M Borisov","doi":"10.1039/d6tc02088g","DOIUrl":"https://doi.org/10.1039/d6tc02088g","url":null,"abstract":"<p><p>Thin metal-organic framework (MOF) films, known as surface-anchored metal-organic frameworks (SURMOFs), offer convenient handling and a variety of new applications due to the direct immobilization of porous crystalline materials on various substrates. In this study, we demonstrate the feasibility of using luminescent SURMOFs for optical sensing of oxygen both in the gas phase and in organic solvents. Luminescent SURMOFs were prepared from indium(iii) chloride and platinum(ii) tetrakis(4-carboxyphenyl)porphyrin on pre-treated transparent substrates, such as rigid glass or flexible poly(ethylene terephthalate). These SURMOFs have an average thickness of ∼310 nm and exhibit room-temperature phosphorescence (<i>λ</i> <sub>max</sub> = 645-676 nm). This phosphorescence is efficiently quenched by molecular oxygen in the gas phase (<i>I</i> <sub>0</sub>/<i>I</i> <sub>air</sub> ∼50, Stern-Volmer constant <i>K</i> <sub>SV</sub> ∼4-13 kPa<sup>-1</sup>). For the SURMOFs fabricated under similar conditions, the sensitivity does not correlate with the morphology (revealed by scanning electron microscopy) or degree of crystallinity (accessed by grazing-incidence wide angle X-ray scattering) of the porous films. Additionally, it has been demonstrated that the SURMOFs exhibit luminescence in toluene, which is quenched by oxygen (<i>I</i> <sub>0</sub>/<i>I</i> <sub>air</sub> ∼ 2.5, <i>K</i> <sub>SV</sub> ∼ 0.18 kPa<sup>-1</sup>). While optical oxygen sensing in organic solvents remains a significant challenge, the presented approach offers a viable solution, provided that future research can mitigate fast photodegradation of the SURMOFs under continuous irradiation.</p>","PeriodicalId":84,"journal":{"name":"Journal of Materials Chemistry C","volume":" ","pages":""},"PeriodicalIF":5.1,"publicationDate":"2026-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13659863/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149178075","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}
Broderick K Johnson, Nicholas Pogharian, Suitu Wang, Yang Yang, Simon A Egner, Liam C Palmer, Monica Olvera de la Cruz, Samuel I Stupp
{"title":"Electron donor-acceptor hybrid bonding polymers exhibit symmetry breaking and ferroelectricity.","authors":"Broderick K Johnson, Nicholas Pogharian, Suitu Wang, Yang Yang, Simon A Egner, Liam C Palmer, Monica Olvera de la Cruz, Samuel I Stupp","doi":"10.1039/d6tc01300g","DOIUrl":"https://doi.org/10.1039/d6tc01300g","url":null,"abstract":"<p><p>Hybrid bonding polymers chemically integrate supramolecular assemblies and covalent macromolecules and can therefore exhibit synergistic functionalities that can impact mechanical properties, catalytic activity, and robotic behavior, among others. In these materials, structural units are connected through both covalent and noncovalent bonds, and this hybrid bonding nature can lead to alterations in nanoscale morphology and internal ordering relative to purely supramolecular or purely covalent polymer systems. We report here on a hybrid bonding polymer in which an ionizable covalent polymer was partially functionalized with electron donor-acceptor dyads and co-assembled with similar dyad small molecules that could form supramolecular polymers on their own. Characterization with UV/Vis spectroscopy revealed charge-transfer interactions among the donor-acceptor dyads in the covalent polymer, the hybrids, and the supramolecular polymer, and wide-angle X-ray scattering indicated a gradual loss of internal order as more covalent polymer was incorporated into the hybrid structures. Interestingly, second harmonic generation confocal microscopy revealed the formation of noncentrosymmetric structures in the hybrid materials but not in the supramolecular polymer. Furthermore, measurements of polarization as a function of applied electric field yielded hysteresis loops characteristic of ferroelectric materials for the hybrid materials, but not for the pure covalent polymer or the pure supramolecular polymer. We found evidence of symmetry breaking and ferroelectricity in the hybrid assemblies only when the covalent polymer was moderately ionized, which suggested that electrostatic interactions played a key role in breaking the centrosymmetry of the donor-acceptor assemblies. Coarse-grained simulations further indicated that electrostatic repulsions between charged groups on the covalent polymers and the donor-acceptor dyad small molecules led to symmetry-breaking defects in these materials and that this effect was most prevalent at moderate degrees of covalent polymer ionization. Such defect-induced ferroelectricity has not been previously reported in other supramolecular ferroelectrics, and further investigation of this symmetry-breaking mechanism could enable simpler fabrication of flexible, lightweight ferroelectric materials.</p>","PeriodicalId":84,"journal":{"name":"Journal of Materials Chemistry C","volume":" ","pages":""},"PeriodicalIF":5.1,"publicationDate":"2026-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13650462/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149163543","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}
Dylan Wilkinson, Madeleine McRoberts, Abdul-Wasir Shaka, Sarah K Dugmore, Claire Wilson, Pablo Docampo, Malcolm Kadodwala, Graeme Cooke
{"title":"Molecular connectivity-driven tuning of aggregation-induced emission and mechanoresponsive properties in fused TPE-carbazole materials.","authors":"Dylan Wilkinson, Madeleine McRoberts, Abdul-Wasir Shaka, Sarah K Dugmore, Claire Wilson, Pablo Docampo, Malcolm Kadodwala, Graeme Cooke","doi":"10.1039/d6tc01521b","DOIUrl":"10.1039/d6tc01521b","url":null,"abstract":"<p><p>Precise control of solid-state fluorescence through molecular design is central to the development of advanced functional materials for sensing, imaging, and optical information storage. In particular, aggregation-induced emission (AIE) and mechanochromic luminogens have emerged as promising platforms for stimuli-responsive photonic applications. Herein, four constitutional isomers of carbonyl-bridged tetraphenylethylene (TPE)-carbazole derivatives were synthesised to systematically investigate how molecular connectivity governs their optoelectronic, aggregation, and mechanoresponsive properties. Distinct structure-property relationships were established, demonstrating that subtle variations in connectivity produce significant differences in electronic structure, molecular packing, aggregation-induced emission, and mechanochromic behaviour. Compounds 1, 3, and 4 exhibit AIE characteristics, whereas compound 2 displays aggregation-caused quenching-like behaviour arising from differences in accessible conformational and solid-state packing states. Among the four isomers, compounds 1 and 2 exhibit mechanochromism, with compound 1 showing highly reversible fluorescence switching, while compound 2 undergoes an irreversible pressure-induced transition associated with a metastable amorphous phase. Fluorescence microscopy revealed an exceptionally low pressure-sensing threshold of 0.2 MPa for compound 1 deposited on paper substrates, enabling sensitive detection of gentle mechanical stimuli and reversible invisible-ink write-erase cycles. These findings establish constitutional isomerism as an effective strategy for controlling aggregation, solid-state organisation, pressure sensitivity, and mechanochromic reversibility, providing molecular design principles for next-generation low-force pressure sensors and stimulus-responsive organic materials.</p>","PeriodicalId":84,"journal":{"name":"Journal of Materials Chemistry C","volume":"14 38","pages":"18154-18164"},"PeriodicalIF":5.1,"publicationDate":"2026-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13648121/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149134423","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}
C Soukaras, J I Echavarria, D J Degeling, J Hernandez-Rueda, S Conesa-Boj
{"title":"Thickness-directed oxide-templated conversion of sputtered tungsten films into WS<sub>2</sub> nanotubes.","authors":"C Soukaras, J I Echavarria, D J Degeling, J Hernandez-Rueda, S Conesa-Boj","doi":"10.1039/d6tc02147f","DOIUrl":"10.1039/d6tc02147f","url":null,"abstract":"<p><p>Controlling the topology of curved transition-metal dichalcogenides remains challenging because shell formation, precursor conversion and hollowing occur simultaneously during growth. Here, we show that the thickness of sputtered tungsten (W) films provides a direct handle for selecting WS<sub>2</sub> nanotube topology during charcoal-assisted oxide-template sulfurization. Varying the initial W thickness from 1 to 100 nm drives a transition from laterally extended WS<sub>2</sub>-like domains to hollow nanotubes and, finally, to retained-core nanotubes exhibiting shell-front mismatch and spiral-like shell wrapping. Sulfur-free controls, Raman spectroscopy, grazing-incidence X-ray diffraction, transmission electron microscopy and elemental mapping reveal that this transition is governed by the continuity, accessibility, and recession of WO <sub><i>x</i></sub> -derived precursor structures. As an initial test of functionality, multiphoton microscopy further shows that the oxide-core nanotube assemblies are optically active nonlinear emitters, generating second-harmonic, sum-frequency and four-wave-mixing signals that are readily detected under conditions where a WS<sub>2</sub> monolayer reference is near the detection limit. These results establish film thickness as a synthetic handle for curved transition-metal dichalcogenide architectures and identify these self-formed nanostructures as a promising platform for nonlinear nanophotonics.</p>","PeriodicalId":84,"journal":{"name":"Journal of Materials Chemistry C","volume":" ","pages":"16144-16155"},"PeriodicalIF":5.1,"publicationDate":"2026-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13439266/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148676122","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}
Hai L Feng, Martha Greenblatt, Nathan P Bentley, Tom Lancaster, Adrian D Hillier, Budhika Mendis, Rebecca Rae, Fabio Orlandi, Emma Suard, Thomas J Hicken, Emma E McCabe
{"title":"Structural distortions and consequences for magnetism in the 5d<sup>1</sup> double perovskite Pb<sub>2</sub>MgReO<sub>6</sub>.","authors":"Hai L Feng, Martha Greenblatt, Nathan P Bentley, Tom Lancaster, Adrian D Hillier, Budhika Mendis, Rebecca Rae, Fabio Orlandi, Emma Suard, Thomas J Hicken, Emma E McCabe","doi":"10.1039/d6tc01983h","DOIUrl":"10.1039/d6tc01983h","url":null,"abstract":"<p><p>We report here the structural and magnetic characterisation of the high-pressure double perovskite Pb<sub>2</sub>MgReO<sub>6</sub>. Our analysis using neutron diffraction demonstrates that the second-order Jahn-Teller Pb<sup>2+</sup> cation plays the dominant structural role, preventing the proposed delicate quadrupolar order from emerging. We explore the relationship between related polar and antipolar structural phases in the context of other complex double perovskites. Muon-spin relaxation (µSR) measurements suggest that a short-range ordered state occurs for 11.3 K < <i>T</i> < 30 K, before a collinear AFM state sets in for <i>T</i> < 11.3 K. These findings add to our understanding of the structural behaviour of lead-based perovskites, as well as the sensitivity of multipolar order to site symmetry.</p>","PeriodicalId":84,"journal":{"name":"Journal of Materials Chemistry C","volume":"14 35","pages":"16403-16417"},"PeriodicalIF":5.1,"publicationDate":"2026-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13584819/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148987247","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}
Jamie Swaine, Cyprien Bone, Prakriti Kayastha, Matthew T Darby, Ewan Galloway, Keith T Butler
{"title":"Conditional generative models enable targeted exploration of MAX phase design space.","authors":"Jamie Swaine, Cyprien Bone, Prakriti Kayastha, Matthew T Darby, Ewan Galloway, Keith T Butler","doi":"10.1039/d6tc01390b","DOIUrl":"10.1039/d6tc01390b","url":null,"abstract":"<p><p>MAX phases (M <sub><i>n</i>+1</sub>AX <sub><i>n</i></sub> ), precursors to MXenes, span a vast compositional space, motivating efficient computational screening for synthesisable candidates. We employ CrystaLLM-π, a large language model fine-tuned on 6179 double transition-metal MAX phases, and demonstrate its ability to generate novel structures consistent with known experimental trends. Using a conditioning vector with two dimensions (a statistically derived MXene derivative count and a surrogate for A-site binding energy), the model was able to target MXene-favourable regions of phase space for generation. Specific condition vectors double novel stable structure generation rates <i>versus</i> unconditioned baselines. Of ten compositionally novel candidates, five exhibit DFT-validated (<i>meta</i>)stability (<i>E</i> <sub>hull</sub> < 0.050 eV per atom). This work showcases the potential for autoregressive generative models to explore targeted materials' spaces, offering a scalable framework for accelerated discovery in compositionally complex systems.</p>","PeriodicalId":84,"journal":{"name":"Journal of Materials Chemistry C","volume":"14 35","pages":"16099-16110"},"PeriodicalIF":5.1,"publicationDate":"2026-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13584821/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148987260","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}