Diamond and Related Materials最新文献

{"title":"Modeling the zero-phonon line of strained SnV centers in diamond; Including reflections on computational cost and accuracy","authors":"Danny E.P. Vanpoucke","doi":"10.1016/j.diamond.2026.113669","DOIUrl":"10.1016/j.diamond.2026.113669","url":null,"abstract":"<div><div>Among the group-IV vacancy color centers in diamond, the SnV holds promise for photonics based quantum applications. In this work, the Tin-Vacancy (SnV) zero-phonon line (ZPL) and its pressure coefficient are calculated using first principles approaches. The predicted absolute ZPL position is shown to be strongly influenced by the method and supercell size used. The results are therefore extrapolated to the dilute limit allowing for direct comparison with experiments. The importance of identifying the color-center related Kohn–Sham states is highlighted, as well as the shifting of these states due to electron excitations as well as supercell size and k-point position. In contrast to the absolute ZPL positions, the relative position of the SnV<span><math><msup><mrow></mrow><mrow><mn>0</mn></mrow></msup></math></span> ZPL is consistently redshifted about <span><math><mrow><mn>43</mn><mspace></mspace><mi>nm</mi></mrow></math></span> compared to the SnV<span><math><msup><mrow></mrow><mrow><mo>−</mo></mrow></msup></math></span> ZPL. In addition, the pressure coefficient is shown to be very robust over different methods, always resulting in a value of about 1.4 nm/GPa, for both SnV<span><math><msup><mrow></mrow><mrow><mn>0</mn></mrow></msup></math></span> and SnV<span><math><msup><mrow></mrow><mrow><mo>−</mo></mrow></msup></math></span>. Finally, the computational accuracy and cost are put into perspective.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"165 ","pages":"Article 113669"},"PeriodicalIF":5.1,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147798095","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}

{"title":"Electrical study on the edge defect structure of graphene nanoribbons by chemical-mechanical synergistic cutting","authors":"Meiling Tang ,&nbsp;Yuan Zhao ,&nbsp;Chengcheng Wang ,&nbsp;Yuhang Gao ,&nbsp;Yan He ,&nbsp;Bilal Shabbir Chohan ,&nbsp;Haijun Zhou ,&nbsp;Zixiao Hong","doi":"10.1016/j.diamond.2026.113564","DOIUrl":"10.1016/j.diamond.2026.113564","url":null,"abstract":"<div><div>To accurately control the electrical properties of graphene nanoribbons to meet the specific requirements of devices, it is necessary to reveal the structure-property correlation mechanism. This study is based on density functional theory to investigate the atomic-scale mechanism of ∙OH-assisted nanocutting of graphene, and analyze the feasibility of reaction pathways and the influence of nanoribbon edge structures on electrical conductivity. The results show that during the chemical mechanical nanocutting process, graphene chemically adsorbs with ∙OH solution to form C-O/C-H bonds, and C<img>C bonds break to form CO, CO₂, and short-chain carbon clusters. This process is essentially a synergistic effect of ∙OH chemical erosion and nanoprobes mechanical force: ∙OH weakens the graphene lattice, and mechanical force induces directional fracture. DFT calculations confirm the 6-step elementary reaction for CO₂ generation, where the 1st, 2nd, 5th, and 6th steps are driven by ∙OH and the 3rd and 4th steps require mechanical force to overcome energy barriers. By controlling the chemical-mechanical synergy, atomic precision cutting can be achieved. In the defect structures of nanoribbon edges, chain defects are the most stable, while 9 ring defects are the least stable. 5, 7, and 8 ring defects exhibit semiconductor properties, while the remaining defects maintain metallic properties. The density of states shows that the defect structure of the nanoribbon mainly alters the electronic structure by influencing the localization of π electrons in the 2p orbitals, resulting in significant differences in the electrical and quantum transport properties of different defect systems. These findings will provide theoretical guidance and technical support for the preparation of high-performance graphene nanoribbons.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"164 ","pages":"Article 113564"},"PeriodicalIF":5.1,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147600430","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}

{"title":"Outside Front Cover - Journal name, Cover image, Volume issue details, ISSN, Cover Date, Elsevier Logo and Society Logo if required","authors":"","doi":"10.1016/S0925-9635(26)00312-2","DOIUrl":"10.1016/S0925-9635(26)00312-2","url":null,"abstract":"","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"164 ","pages":"Article 113601"},"PeriodicalIF":5.1,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147656180","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}

{"title":"Z-scheme 0D/2D Bi2MoO6 nanoparticles/phosphorus-doped g-C3N4 nanosheets for photocatalytic degradation of tetracycline hydrochloride under visible light irradiation","authors":"Xudong Yin,&nbsp;Wenyu Xie,&nbsp;Dehao Li","doi":"10.1016/j.diamond.2025.113261","DOIUrl":"10.1016/j.diamond.2025.113261","url":null,"abstract":"<div><div>A novel composite of Z-scheme 0D/2D Bi₂MoO₆ nanoparticles and P-doped g-C₃N₄ nanosheets (BMO NPs/PCNS) was successfully prepared. Taking tetracycline hydrochloride (TC-HCl) as the research object, the visible-light catalytic degradation performance of the composite material was investigated. The 50 % BMO NPs/PCNS composite exhibited the optimal performance in the photocatalytic degradation of TC-HCl, with a degradation efficiency of 76 %. The degradation rate constants were 3.1 times and 2.1 times higher than those of g-C₃N₄ nanosheets (CNS) and PCNS, respectively. The excellent photocatalytic performance could be ascribed to the expanded visible light absorption capability and photoelectric properties of CNS after P-doping. Moreover, the synergistic effect between BMO NPs and PCNS efficiently suppressed charge recombination. An investigation was conducted into the impacts of humic acid, various anions and cations, as well as distinct water substrates on the TC-HCl degradation efficiency. The results showed that 50 % BMO NPs/PCNS had strong practical application potential. The quenching experiment and ESR tests revealed that <img>O₂⁻ and holes were the primary free radicals, along with the involvement of <img>OH. A degradation mechanism based on the degradation intermediates and reaction pathways of TC-HCl was proposed. The present study furnishes novel perspectives for the synthesis of high-activity Z-scheme 0D/2D heterojunction photocatalysts.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"163 ","pages":"Article 113261"},"PeriodicalIF":5.1,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185255","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}

{"title":"Structure-guided functionalization of a carbon integrated bio-MOF/chitosan hybrid for the detoxification of Cr(VI) ions from water","authors":"R. Priyadharshini ,&nbsp;S. Meenakshi","doi":"10.1016/j.diamond.2026.113421","DOIUrl":"10.1016/j.diamond.2026.113421","url":null,"abstract":"<div><div>The contamination of water bodies by hexavalent chromium [Cr(VI)] poses a serious environmental threat due to its high toxicity and carcinogenicity, necessitating efficient removal strategies. In this study, a green-synthesized activated carbon incorporated bio-MOF chitosan composite (AC/MIP-202@Chi) was developed for Cr(VI) remediation. The composite exhibited a high adsorption capacity of 147.05 mg/g at pH 3 within 60 min. Adsorption followed the Langmuir isotherm and pseudo-second-order kinetics, indicating monolayer chemisorption. Thermodynamic studies revealed that the adsorption process is endothermic, spontaneous, and accompanied by an increase in randomness. Notably, XPS results revealed partial reduction of toxic Cr(VI) to less harmful Cr(III), demonstrating a dual adsorption–reduction mechanism. The composite also showed excellent selectivity toward Cr(VI) in the presence of competing ions and retained its performance over repeated cycles, highlighting outstanding reusability. Owing to its green synthesis, high efficiency, and durability, AC/MIP-202@Chi is a promising candidate for large-scale treatment of chromium-contaminated industrial wastewater.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"163 ","pages":"Article 113421"},"PeriodicalIF":5.1,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185260","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}

{"title":"Dopamine-mediated multilayer graphene oxide/carbon nanotube composite fabrics for dual-mode strain-responsive and joule heating applications","authors":"Chao Gu ,&nbsp;Haifeng Zhang ,&nbsp;Xu Xiang","doi":"10.1016/j.diamond.2026.113408","DOIUrl":"10.1016/j.diamond.2026.113408","url":null,"abstract":"<div><div>As an indispensable material medium throughout human civilization from ancient times to the present, textiles have progressively evolved into intelligent and functional systems. This study introduces a dopamine-mediated composite strategy that utilizes dopamine self-polymerization to form polydopamine (PDA), significantly enhancing interfacial interactions and interlayer adhesion among nanomaterials. The resultant graphene oxide/carbon nanotube (GO/CNT) layered composite fabrics exhibit exceptional strain-responsive characteristics and controllable Joule heating performance. Experimental findings demonstrate that this composite fabric effectively addresses the challenges of poor compatibility and inadequate adhesion encountered during graphene-CNT composite fabrication, while achieving outstanding performance in interfacial bonding strength, mechanical robustness, response dynamics, and Joule heating efficiency. Notably, the three-layer GO/CNT/GO composite nonwoven fabric (GCG-NWF) achieves the highest interfacial adhesion, showing substantial improvement over dopamine-free fabrics. Its electrical conductivity reaches 3.04 S/m, significantly surpassing single-layer (0.29 S/m) and bilayer (1.29 S/m) configurations. GCG-NWF demonstrates stable performance in both strain and pressure response tests, and under 20 V input, it attains a thermal equilibrium temperature of approximately 35 °C within 60 s, showcasing good multifunctionality. These results collectively validate GCG-NWF's promising potential for applications in smart fabrics.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"163 ","pages":"Article 113408"},"PeriodicalIF":5.1,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185371","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}

{"title":"Enhanced hydrogen storage in lithium-doped defective fullerenes: Experimental optimization, adsorption mechanisms, and kinetic–isotherm modeling","authors":"Yasemin Turhan ,&nbsp;Betül Duman ,&nbsp;Mehmet Doğan ,&nbsp;Ersin Yanmaz ,&nbsp;Zeynep Bicil ,&nbsp;Berna Koçer Kızılduman","doi":"10.1016/j.diamond.2026.113399","DOIUrl":"10.1016/j.diamond.2026.113399","url":null,"abstract":"<div><div>This study investigates the enhancement of hydrogen storage capacity in fullerene (C60) through lithium doping and defect formation. Defective fullerenes (D<img>C60) were synthesized via high-energy ball milling, and Li-doped variants were prepared using hydrothermal methods. FTIR revealed the disappearance of C60's characteristic bands and the emergence of new bands in doped and defective samples. Thermal analysis showed reduced stability and altered degradation mechanisms due to defect formation and lithium incorporation. SEM indicated significant morphological changes, with increased agglomeration in Li-doped particles. Particle size variations and symmetry loss were also observed post-milling.</div><div>Hydrogen storage performance depended on lithium concentration, temperature, and doping time. Among tested samples, the sample doped with 0.1 M LiNO₃ at 200 °C for 12 h (Li-D-C60–01 M-200C-12 h) showed the highest hydrogen uptake, attributed to its large surface area and micropore volume under high-pressure adsorption conditions and cryogenic temperatures, where excess adsorption behavior was observed<strong>.</strong></div><div>Isotherm models fitted well with Freundlich and Langmuir equations, while kinetic data followed the pseudo-second-order model, indicating intra-particle diffusion as the rate-limiting step. EIS analysis demonstrated improved conductivity and reduced impedance in Li-doped samples due to enhanced diffusion-based charge transport. Pearson correlation analysis revealed strong positive relationships between hydrogen storage capacity and both BET surface area (<em>r</em> = 0.9033) and micropore volume (<em>r</em> = 0.8867), with the dominant influence arising from BET surface area; this indicates that Li doping affects performance primarily through modifications in pore accessibility and surface electronic structure<strong>.</strong></div><div>Moreover, Li centers act as controllable hydrogen release valves, enabling safer and more reversible hydrogen desorption compared to pristine fullerene systems. These results demonstrate the promising potential of Li-doped defective fullerenes in hydrogen storage applications.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"163 ","pages":"Article 113399"},"PeriodicalIF":5.1,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185375","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}

{"title":"From abrasion to spallation: Stress-dependent transition of wear mechanisms in polycrystalline diamond governed by grain architecture","authors":"Di Xu ,&nbsp;Lifen Deng ,&nbsp;Xiwei Cui ,&nbsp;Shuai Hou ,&nbsp;Jialin Li ,&nbsp;Xiaoling Li ,&nbsp;Nan Jiang","doi":"10.1016/j.diamond.2026.113417","DOIUrl":"10.1016/j.diamond.2026.113417","url":null,"abstract":"<div><div>The wear resistance of a series of PDCs sintered from monomodal and trimodal diamond powders was evaluated by cutting granite on a vertical turret lathe, and the underlying degradation mechanisms were investigated. The results indicate that the wear area is predominantly governed by the cutting force, which escalates with the cutting depth (dc). When dc increases from 0.2 mm to 0.4 mm, the cutting normal (Fn) increases from ∼1700 N to 2750 N, therefore the wear mechanism transitions from predominant abrasion to severe spalling. Whatever dc was applied, it is found that the average scratch width increases proportionally with the diamond grain size, which supports that the dislodged diamond grains are likely to act as the primary abrasive media against PCD, rather than the granite debris. The average chipped area is also noted to increase with the grain size. For trimodal PDCs, the most inferior wear resistance occurs at the 44 wt% G₂_–₄ PDC, where coarse diamond grains are isolated by the fine counterparts. Appropriately increasing the G₂_–₄ content enhances wear resistance by reinforcing the continuity and robustness of the diamond skeleton. This observation suggests that the wear performance of PDCs is critically determined by the strength of diamond skeleton which could be strategically improved through the optimization of diamond powder size distribution.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"163 ","pages":"Article 113417"},"PeriodicalIF":5.1,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185638","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}

{"title":"Plasma-synthesized graphene oxide quantum dots: Structure, thermal relaxation, and coupled magnetocaloric effect","authors":"Nikolay Sirotkin ,&nbsp;Olga Balmasova ,&nbsp;Alexey Dyshin ,&nbsp;Anatoly Sarapulov ,&nbsp;Ruslan Kryukov ,&nbsp;Alena Shkapina ,&nbsp;Viktor Korolev","doi":"10.1016/j.diamond.2026.113375","DOIUrl":"10.1016/j.diamond.2026.113375","url":null,"abstract":"<div><div>Graphene oxide quantum dots (GOQDs) represent a promising class of carbon nanomaterials with exceptional optical, electronic, and biocompatible properties. This study presents a novel, environmentally friendly synthesis of GOQDs using pulsed underwater discharge plasma, enabling the production of highly functionalized quantum dots without additional chemical precursors. The synthesized GOQDs were comprehensively characterized using a suite of physicochemical techniques, including X-ray diffraction (XRD), Fourier-transform infrared (FTIR) spectroscopy, Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM), UV–visible absorption, photoluminescence spectroscopy, thermogravimetric analysis (TGA), and differential scanning calorimetry (DSC). Structural analyses confirmed the formation of nanocrystalline, defect-rich particles with an average size of 2–8 nm, featuring a high density of oxygen-containing functional groups predominantly located at edges and defect sites. Optical studies revealed an absorption band at approximately 240 nm, a calculated optical band gap of 2.4 eV, and green-yellow photoluminescence centered at 565 nm, attributed to the synergistic effects of defect-state emission and quantum confinement. Thermal analysis identified distinct, reproducible heat capacity peaks at approximately 41.5 °C, 55.3 °C, and 59.6 °C, which correlate with in situ Raman spectral evolution and are interpreted as configurational relaxations and defect annealing within the metastable carbon lattice. Furthermore, the magnetocaloric effect (MCE) and entropy changes (ΔS) were investigated under external magnetic fields ranging from 0.2 to 1.0 T. The observed maxima in MCE and ΔS curves coincide with the thermal anomalies in heat capacity, demonstrating a strong coupling between structural rearrangements and magnetic entropy.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"163 ","pages":"Article 113375"},"PeriodicalIF":5.1,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146075445","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}

{"title":"Sustainable seaweed-derived nitrogen-doped porous carbon cathodes with redox-active electrolytes for high-performance zinc-ion hybrid supercapacitors","authors":"Priyadarshini Venkatachalam ,&nbsp;Nagaraj Murugan ,&nbsp;D.S. Aditya ,&nbsp;Karmegam Dhanabalan ,&nbsp;Mani Arivazhagan ,&nbsp;Jaroon Jakmunee ,&nbsp;Sethumathavan Vadivel ,&nbsp;S.K. Nataraj ,&nbsp;Yoong Ahm Kim","doi":"10.1016/j.diamond.2026.113342","DOIUrl":"10.1016/j.diamond.2026.113342","url":null,"abstract":"<div><div>Rechargeable zinc-ion hybrid supercapacitors (ZHSCs) are a promising next-generation energy storage technology due to their low cost, high energy density, safety, and cycle durability. However, their practical applications are hindered by low energy density, primarily governed by the properties of the cathode materials and electrolytes. Here, we report a sustainable strategy to prepare seaweed-derived nitrogen-doped porous carbon nanosheets (SNPCNs) as high-performance cathodes. Nitrogen doping creates abundant electroactive sites, improves electrolyte wettability, and accelerates Faradaic reactions. In addition, introducing a small amount of redox additive (0.05 M ZnI₂) into the aqueous ZnSO₄ electrolyte significantly boosts charge storage via additional redox reactions. Benefiting from this synergistic electrode and electrolyte design, the Zn//3 M ZnSO₄ + 0.05 M ZnI₂//SNPCN cell achieves a high specific capacitance of 340 F g⁻¹ at 0.1 A g⁻¹, with energy densities of 109.48 Wh kg⁻¹. The device also shows excellent cycling stability, retaining 75% capacitance after 1500 cycles. A practical four-cell, 6.4 V device successfully powered multiple LEDs for over 42 min, demonstrating strong energy delivery. This work provides a green, cost-effective route to heteroatom-doped porous carbon for advanced, sustainable zinc-ion energy storage systems.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"163 ","pages":"Article 113342"},"PeriodicalIF":5.1,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146001708","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}