npj 2D Materials and Applications最新文献

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Mechanical reinforcement of graphene via wrinkling. 通过起皱对石墨烯进行机械加固。
IF 9.2 2区 材料科学
npj 2D Materials and Applications Pub Date : 2026-01-01 Epub Date: 2026-05-20 DOI: 10.1038/s41699-026-00708-y
Hadi Arjmandi-Tash, Roshan Prasad, Hanqing Liu, Gerard Verbiest, Dominic Vella, F Alijani
{"title":"Mechanical reinforcement of graphene via wrinkling.","authors":"Hadi Arjmandi-Tash, Roshan Prasad, Hanqing Liu, Gerard Verbiest, Dominic Vella, F Alijani","doi":"10.1038/s41699-026-00708-y","DOIUrl":"10.1038/s41699-026-00708-y","url":null,"abstract":"<p><p>Mechanical cantilevers are central to nanotechnology, where low bending rigidity makes stability the fundamental challenge. Here, we introduce a wrinkle-induced stiffening approach that enhances the bending rigidity of monolayer graphene by several orders of magnitude, enabling the fabrication of mechanically robust graphene cantilevers. When suspended over microcavities, these wrinkled membranes exhibit significant increases in both in-plane and out-of-plane stiffness, as confirmed by nanoindentation and resonance measurements, which also reveal that enhanced bending rigidity strongly influences their vibrational response. This behavior marks a transition from tension-dominated mechanics to a regime where bending effects become prominent, even in a single atomic layer. By sculpting these structures, we realize graphene cantilevers with measured bending rigidities between 10<sup>6</sup>-10<sup>7</sup> eV, while maintaining femtogram-scale mass. These findings establish a mechanical stabilization mechanism for realizing ultrathin cantilevers and highlight their potential for applications where high compliance is of importance.</p>","PeriodicalId":19227,"journal":{"name":"npj 2D Materials and Applications","volume":"10 1","pages":"65"},"PeriodicalIF":9.2,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13275302/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148295780","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}
引用次数: 0
Hubbard dimer physics and the magnetostructural transition in the correlated cluster material Nb3Cl8. Hubbard二聚体物理和相关团簇材料Nb3Cl8的磁结构转变。
IF 9.2 2区 材料科学
npj 2D Materials and Applications Pub Date : 2026-01-01 Epub Date: 2026-05-20 DOI: 10.1038/s41699-026-00706-0
Alberto Carta, Peter Mlkvik, Fabian Grahlow, Markus Ströbele, H-Jürgen Meyer, Carl P Romao, Nicola A Spaldin, Claude Ederer
{"title":"Hubbard dimer physics and the magnetostructural transition in the correlated cluster material Nb<sub>3</sub>Cl<sub>8</sub>.","authors":"Alberto Carta, Peter Mlkvik, Fabian Grahlow, Markus Ströbele, H-Jürgen Meyer, Carl P Romao, Nicola A Spaldin, Claude Ederer","doi":"10.1038/s41699-026-00706-0","DOIUrl":"10.1038/s41699-026-00706-0","url":null,"abstract":"<p><p>We present a combined computational and experimental study of Nb<sub>3</sub>Cl<sub>8</sub>, a correlated layered material containing Nb trimers, through the lens of competing intra- and intercluster interactions. Different proposed explanations for its magnetostructural transition, such as charge disproportionation, antiferromagnetic quenching, and interlayer singlet formation, are investigated in light of the various reported low-temperature structures. Our findings rule out the previously proposed charge-disproportionation, suggest an intricate interplay between Mott physics and the formation of interlayer singlets, and also hint at a possible explanation of the observed intratrimer scissoring distortion. We suggest that the physics of Nb<sub>3</sub>Cl<sub>8</sub> should be understood in the context of weakly coupled Hubbard dimers.</p>","PeriodicalId":19227,"journal":{"name":"npj 2D Materials and Applications","volume":"10 1","pages":"74"},"PeriodicalIF":9.2,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13461348/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148722762","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}
引用次数: 0
Enhancing plasmonic superconductivity in layered materials via dynamical Coulomb engineering. 利用动态库仑工程增强层状材料的等离子体超导性。
IF 9.2 2区 材料科学
npj 2D Materials and Applications Pub Date : 2026-01-01 Epub Date: 2026-01-28 DOI: 10.1038/s41699-026-00668-3
Y In 't Veld, M I Katsnelson, A J Millis, M Rösner
{"title":"Enhancing plasmonic superconductivity in layered materials via dynamical Coulomb engineering.","authors":"Y In 't Veld, M I Katsnelson, A J Millis, M Rösner","doi":"10.1038/s41699-026-00668-3","DOIUrl":"10.1038/s41699-026-00668-3","url":null,"abstract":"<p><p>Conventional Coulomb engineering, through controlled manipulation of the environment, offers an effective route to tune the correlation properties of atomically thin van der Waals materials via static screening. Here we present tunable <i>dynamical</i> screening as a method for precisely tailoring bosonic modes to optimize many-body properties. We show that \"bosonic engineering\" of plasmon modes can be used to enhance plasmon-induced superconducting critical temperatures of layered superconductors in metallic environments by up to an order of magnitude, due to the formation of interlayer hybridized plasmon modes with enhanced superconducting pairing strength. We determine optimal properties of the screening environment to maximize critical temperatures. We show how bosonic engineering can aid the search for experimental verification of plasmon mediated superconductivity.</p>","PeriodicalId":19227,"journal":{"name":"npj 2D Materials and Applications","volume":"10 1","pages":"30"},"PeriodicalIF":9.2,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12953148/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147355920","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}
引用次数: 0
Electronic crystals in layered materials. 层状材料中的电子晶体。
IF 9.2 2区 材料科学
npj 2D Materials and Applications Pub Date : 2026-01-01 Epub Date: 2026-06-15 DOI: 10.1038/s41699-026-00713-1
Y Zhou, I Esterlis, T Smoleński
{"title":"Electronic crystals in layered materials.","authors":"Y Zhou, I Esterlis, T Smoleński","doi":"10.1038/s41699-026-00713-1","DOIUrl":"https://doi.org/10.1038/s41699-026-00713-1","url":null,"abstract":"<p><p>In modern two-dimensional (2D) materials, such as graphene-based systems and atomically thin transition-metal dichalcogenides, the interplay of strong electronic correlations, tunable moiré superlattices, and nontrivial band topology has given rise to rich phase diagrams and collective phenomena. Among the novel phases that have been realized, electronic crystals-states of matter in which itinerant electrons spontaneously crystallize-play a particularly prominent role. In this Review, we summarize the current status of electron crystallization in van der Waals heterostructures, with emphasis on the experimental platforms and measurement techniques that enable their study. We also highlight open questions and outline future directions that may elucidate more of the fascinating properties of electronic crystals.</p>","PeriodicalId":19227,"journal":{"name":"npj 2D Materials and Applications","volume":"10 1","pages":"79"},"PeriodicalIF":9.2,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13630541/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149112695","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}
引用次数: 0
Towards atomically-thin regime in bulk 4H-NbSe2 with interlayer disorder. 具有层间无序的4H-NbSe2块体原子薄态。
IF 8.8 2区 材料科学
npj 2D Materials and Applications Pub Date : 2026-01-01 Epub Date: 2026-01-06 DOI: 10.1038/s41699-025-00659-w
Edoardo Martino, Alla Arakcheeva, Helmuth Berger, Yuri Prots, Markus König, László Forró, Konstantin Semeniuk
{"title":"Towards atomically-thin regime in bulk 4H-NbSe<sub>2</sub> with interlayer disorder.","authors":"Edoardo Martino, Alla Arakcheeva, Helmuth Berger, Yuri Prots, Markus König, László Forró, Konstantin Semeniuk","doi":"10.1038/s41699-025-00659-w","DOIUrl":"10.1038/s41699-025-00659-w","url":null,"abstract":"<p><p>Polytypism in transition metal dichalcogenides (TMDs) introduces an additional degree of freedom for tailoring the electronic properties of layered van der Waals materials. Polytypes with larger unit cells, spanning four or six layers, can be viewed as natural homostructures, since their atomic composition remains identical across the layers. The resultant crystalline environments can potentially give rise to exotic electronic states, earning these materials recent attention. In this study, we examine structural and charge transport properties of metallic and superconducting 4H<sub>a</sub>-NbSe<sub>2</sub>. We find that the compound has a highly disordered stacking of layers, which impedes interlayer coherence, as demonstrated by detailed out-of-plane resistivity measurements, and effectively tunes the bulk system towards an atomically thin limit. The disordered structure largely accounts for the enhanced resistivity anisotropy and superconducting upper critical field, when compared to 2H<sub>a</sub>-NbSe<sub>2</sub>. This phenomenon can be exploited to promote quasi-two-dimensional physics in bulk crystals, and our study also underscores the importance of thorough structural characterization when investigating large-unit-cell polytypes of TMDs.</p>","PeriodicalId":19227,"journal":{"name":"npj 2D Materials and Applications","volume":"10 1","pages":"23"},"PeriodicalIF":8.8,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12885948/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146166198","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}
引用次数: 0
Oxide induced degradation in MoS2 field-effect transistors. 二硫化钼场效应晶体管的氧化诱导降解。
IF 9.2 2区 材料科学
npj 2D Materials and Applications Pub Date : 2026-01-01 Epub Date: 2026-03-11 DOI: 10.1038/s41699-026-00677-2
Fabian Ducry, Benoit Van Troeye, Mauro Dossena, Mathieu Luisier, Geoffrey Pourtois, Aryan Afzalian
{"title":"Oxide induced degradation in MoS<sub>2</sub> field-effect transistors.","authors":"Fabian Ducry, Benoit Van Troeye, Mauro Dossena, Mathieu Luisier, Geoffrey Pourtois, Aryan Afzalian","doi":"10.1038/s41699-026-00677-2","DOIUrl":"10.1038/s41699-026-00677-2","url":null,"abstract":"<p><p>Transition Metal Dichalcogenides (TMDC) are promising candidates for future scaled transistor channels but their performance is often degraded by imperfections such as the interface with amorphous gate oxides. This study examines how amorphous Al<sub>2</sub>O<sub>3</sub> and HfO<sub>2</sub> interfaces affect monolayer to trilayer MoS<sub>2</sub> transistors using first principles simulations. We link atomic-scale features of their surfaces to experimentally observed performance degradation in TMDC device performance. Our findings show that atomic-scale variations of the dielectric environment cause potential fluctuations in the TMDC that reduce mobility and drive current while increasing subthreshold swing (SS) in short channel devices. Additionally, surface defects in the oxides introduce gap states that act as traps, causing source-to-drain leakage currents and further SS degradation. Notably, mobility drops less in trilayer than in mono- and bilayer MoS<sub>2</sub>, consistent with experiments showing that thicker layers are more resilient to oxide-induced performance degradation. Nonetheless, monolayer MoS<sub>2</sub> models with homogeneous, defect-free amorphous oxide surfaces can retain up to 80% of the on-current of an ideal crystalline oxide. These insights help optimize oxide interfaces to preserve device performance in TMDC-based transistors.</p>","PeriodicalId":19227,"journal":{"name":"npj 2D Materials and Applications","volume":"10 1","pages":"49"},"PeriodicalIF":9.2,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13111151/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147777328","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}
引用次数: 0
Dissecting intervalley coupling mechanisms in monolayer transition metal dichalcogenides. 剖析单层过渡金属二硫族化合物的谷间耦合机制。
IF 8.8 2区 材料科学
npj 2D Materials and Applications Pub Date : 2026-01-01 Epub Date: 2026-01-31 DOI: 10.1038/s41699-025-00653-2
Oleg Dogadov, Henry Mittenzwey, Micol Bertolotti, Nicholas Olsen, Thomas Deckert, Chiara Trovatello, Xiaoyang Zhu, Daniele Brida, Giulio Cerullo, Andreas Knorr, Stefano Dal Conte
{"title":"Dissecting intervalley coupling mechanisms in monolayer transition metal dichalcogenides.","authors":"Oleg Dogadov, Henry Mittenzwey, Micol Bertolotti, Nicholas Olsen, Thomas Deckert, Chiara Trovatello, Xiaoyang Zhu, Daniele Brida, Giulio Cerullo, Andreas Knorr, Stefano Dal Conte","doi":"10.1038/s41699-025-00653-2","DOIUrl":"10.1038/s41699-025-00653-2","url":null,"abstract":"<p><p>Monolayer (1L) transition metal dichalcogenides (TMDs) provide a unique opportunity to control the valley degree of freedom of optically excited charge carriers due to the spin-valley locking effect. However, a unified picture of competing intervalley coupling processes in 1L-TMDs is lacking. Here, we apply broadband helicity-resolved transient absorption to explore exciton valley polarization dynamics in 1L-WSe<sub>2</sub>. By combining experimental results with microscopic simulations, we dissect individual intervalley coupling mechanisms and reveal the crucial role of phonon-assisted scattering in the fast decay of the A exciton circular dichroism and the formation of the dichroism of opposite polarity for the B exciton. We further provide a consistent description of the valley depolarization driven by an intervalley-exchange-activating momentum-dark Dexter process and indicate the presence of efficient single electron spin-flip mechanisms. Our study advances understanding of exciton dynamics in TMDs.</p>","PeriodicalId":19227,"journal":{"name":"npj 2D Materials and Applications","volume":"10 1","pages":"21"},"PeriodicalIF":8.8,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12875876/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146142697","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}
引用次数: 0
WoundMx: multiplexed detection of wound infection biomarkers with a multimodal sensor system based on laser-induced graphene. WoundMx:基于激光诱导石墨烯的多模态传感器系统,对伤口感染生物标志物进行多路检测。
IF 8.8 2区 材料科学
npj 2D Materials and Applications Pub Date : 2026-01-01 Epub Date: 2025-12-26 DOI: 10.1038/s41699-025-00646-1
Heshmat Asgharian, Vinay Kammarchedu, Scott J Gu, Aida Ebrahimi
{"title":"WoundMx: multiplexed detection of wound infection biomarkers with a multimodal sensor system based on laser-induced graphene.","authors":"Heshmat Asgharian, Vinay Kammarchedu, Scott J Gu, Aida Ebrahimi","doi":"10.1038/s41699-025-00646-1","DOIUrl":"10.1038/s41699-025-00646-1","url":null,"abstract":"<p><p>Multiplexed monitoring of wound biomarkers is essential for early detection of infection, inflammation, and assessment of healing. However, existing biosensors lack the sensitivity, specificity, and integration required for clinical needs. We developed a portable multimodal sensing chip to simultaneously detect multiple wound-relevant biomarkers. Specifically, the device integrates laser-induced graphene (LIG) electrodes for differential pulse voltammetry-based detection of uric acid and phenazine-1-carboxylic acid (a biomarker of <i>Pseudomonas aeruginosa</i>), open-circuit potential reading of pH using polyaniline-modified LIG, and a LIG-based extended-gate field effect transistor for detecting interleukin-6. We validated the devices in phosphate-buffered saline and wound simulating medium and demonstrated accurate, multiplexed detection in clinical ranges. Furthermore, in vitro experiments with an agar-based wound model highlighted the system's promise for wound monitoring. The sensing chip was integrated with a wireless analyzer for real-time data acquisition. This minimally invasive platform could support continuous wound assessment by monitoring infection and inflammation for future smart wound dressings.</p>","PeriodicalId":19227,"journal":{"name":"npj 2D Materials and Applications","volume":"10 1","pages":"9"},"PeriodicalIF":8.8,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12807870/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145998759","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}
引用次数: 0
Sustainable, solvent-free exfoliation of 2D materials for thermally conductive metal powder coatings. 用于导热金属粉末涂料的二维材料的可持续无溶剂剥离。
IF 9.2 2区 材料科学
npj 2D Materials and Applications Pub Date : 2026-01-01 Epub Date: 2026-02-18 DOI: 10.1038/s41699-026-00680-7
Apostolos Koutsioukis, Siyuan Ruan, Ruben Cabello, Hyunjong Lee, Ilias Μ Oikonomou, Xuyun Guo, Arnoldas Sasnauskas, José M Munuera, Aran Rafferty, Yifeng Xiong, Sergi Dosta Parras, Wessel W Wits, Shuo Yin, Jonathan Coleman, Rocco Lupoi, Valeria Nicolosi
{"title":"Sustainable, solvent-free exfoliation of 2D materials for thermally conductive metal powder coatings.","authors":"Apostolos Koutsioukis, Siyuan Ruan, Ruben Cabello, Hyunjong Lee, Ilias Μ Oikonomou, Xuyun Guo, Arnoldas Sasnauskas, José M Munuera, Aran Rafferty, Yifeng Xiong, Sergi Dosta Parras, Wessel W Wits, Shuo Yin, Jonathan Coleman, Rocco Lupoi, Valeria Nicolosi","doi":"10.1038/s41699-026-00680-7","DOIUrl":"10.1038/s41699-026-00680-7","url":null,"abstract":"<p><p>2D nanomaterials offer unique functional properties when combined with metal powder feedstock, enabling advanced composites for engineering and energy applications<sup>1</sup>. Scalable fabrication of nanosheet-reinforced metal matrix composites (<b>2D</b>MMCs) remains challenging. In this study, we first exfoliate 2D materials using a solvent-free ball milling approach, using graphene and hexagonal boron nitride (hBN) as demonstrators, and then attach the resulting 2D nanoplatelets onto a wide range of metal powders, including copper (Cu), titanium (Ti-6Al-4V), aluminum (AlSi10Mg), and stainless steel (SS316L). To provide a mechanistic understanding of exfoliation, we use density functional theory (DFT) and discrete element method (DEM) simulations, offering new insights into the forces that drive nanosheet exfoliation. The resulting <b>2D</b>MMC powders combine excellent scalability and effectiveness. After consolidation, titanium alloy/graphene systems reaching thermal conductivity values of 17 W·m⁻¹·K⁻¹, comparable or superior to previous reports. Finally, we showcase their printability, confirming compatibility with large-scale manufacturing techniques and highlighting their potential for next-generation thermal applications.</p>","PeriodicalId":19227,"journal":{"name":"npj 2D Materials and Applications","volume":"10 1","pages":"41"},"PeriodicalIF":9.2,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13031118/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147574892","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}
引用次数: 0
Tuning structure and properties of Ti2B2Tx MBenes via halogen terminations. 卤素端对Ti2B2Tx MBenes的结构和性质进行调谐。
IF 9.2 2区 材料科学
npj 2D Materials and Applications Pub Date : 2026-01-01 Epub Date: 2026-10-13 DOI: 10.1038/s41699-026-00744-8
Rodrigo M Ronchi, Jonas Björk, Johanna Rosen
{"title":"Tuning structure and properties of Ti<sub>2</sub>B<sub>2</sub>T<sub>x</sub> MBenes via halogen terminations.","authors":"Rodrigo M Ronchi, Jonas Björk, Johanna Rosen","doi":"10.1038/s41699-026-00744-8","DOIUrl":"10.1038/s41699-026-00744-8","url":null,"abstract":"<p><p>MBenes are a relatively new family of two-dimensional (2D) transition metal borides that can be synthesized through selective etching of A-layers from MAB phases. As in MXenes, surface termination is a key factor influencing their properties. Inspired by the recent discovery of Ti<sub>2</sub>B<sub>2</sub>T<sub>x</sub> MBene, this Density Functional Theory (DFT) study investigates halogen-terminated Ti<sub>2</sub>B<sub>2</sub>T<sub>x</sub> compounds (T<sub>x</sub> = Cl, Br, and I) with coverages ranging from 100% (ideal, x = 2) to 50% (x = 1), for which the unoccupied sites are either treated as vacancies or filled with oxygen atoms. Our main findings reveal that oxygen incorporation is favorable for all halogen terminations, and the interlayer binding energies of the multilayer-Ti<sub>2</sub>B<sub>2</sub>T<sub>x</sub> MBenes are comparable to those of other vdW 2D materials. Further, the MBenes exhibit good mechanical properties and low interlayer sliding energy barriers, suggesting suitability for tribological applications. The effect of the surface termination on the electronic structures and adsorption energies was also investigated for fundamental insights. Finally, the calculated work function ranges from ~3 to 5 eV, indicating that it can be tuned with precise control over termination coverage and composition, offering a powerful route to tailoring MBene properties for improved application-specific performance.</p>","PeriodicalId":19227,"journal":{"name":"npj 2D Materials and Applications","volume":"10 1","pages":"83"},"PeriodicalIF":9.2,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13661243/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149183454","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}
引用次数: 0
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