Diamond and Related Materials最新文献

Enhanced corrosion resistance of titanium bipolar plates for PEMFC by N/Ti co-doped a-C pseudo-multilayer coating N/Ti共掺a-C伪多层涂层增强PEMFC用钛双极板的耐蚀性

IF 4.3 3区材料科学

Diamond and Related Materials Pub Date : 2025-05-18 DOI: 10.1016/j.diamond.2025.112463

Zhengde Wang , Jin Li , Jianxiang Lv , Bin Zhang

引用次数: 0

Density functional theory investigation of hydrogen storage on superalkali OLi3 decorated graphene 超碱OLi3修饰石墨烯储氢的密度泛函理论研究

IF 4.3 3区材料科学

Diamond and Related Materials Pub Date : 2025-05-17 DOI: 10.1016/j.diamond.2025.112461

Yafei Zhang, Lin Chen

{"title":"Density functional theory investigation of hydrogen storage on superalkali OLi3 decorated graphene","authors":"Yafei Zhang, Lin Chen","doi":"10.1016/j.diamond.2025.112461","DOIUrl":"10.1016/j.diamond.2025.112461","url":null,"abstract":"<div><div>Design and synthesis of high performance hydrogen storage material is a critical issue towards achieving the goals of carbon peaking and carbon neutrality. Utilizing on density functional theory (DFT) investigation, this paper comprehensively examines H<sub>2</sub> storage properties on superalkali OLi<sub>3</sub> cluster decorated graphene and the results expose that the OLi<sub>3</sub> cluster can firmly bind on graphene owing to the highest binding energy of −2.87 eV. Moreover, double sides of OLi<sub>3</sub>-decorated graphene can hold the maximum number of 18 H<sub>2</sub> molecules, achieving an ideal H<sub>2</sub> adsorption energy of −0.201 eV/H<sub>2</sub> as well as the satisfied hydrogen storage capacity of 7.29 wt%, which exceeds the specified target of 5.5 wt% by U.S. Department of Energy (DOE) for 2025 year. The obtained partial density of states (PDOS), charge density difference (CDD) and the isosurface of electrostatic potential (ESP) clearly reflect the H<sub>2</sub> adsorption mechanisms, which mainly consists of orbital hybridization and polarization effect. In addition, ab initio molecular dynamics (AIMD) simulations guarantee an excellent thermodynamic stability for 18H<sub>2</sub>/2OLi<sub>3</sub>/G system at 300 K through 3 ps simulations and the H<sub>2</sub> molecules can be quickly released under higher temperature in basis of the recovery times (<em>τ</em>). Furthermore, the N-P-T diagram shows the adsorption conditions of H<sub>2</sub> molecules require low temperature and high pressure while the conditions of desorption are just the opposite. Our theoretical predictions can pave the way for the experimental synthesis of high capacity hydrogen storage materials.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"156 ","pages":"Article 112461"},"PeriodicalIF":4.3,"publicationDate":"2025-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144084592","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}

引用次数: 0

High photosensitization activity of g-C3N4 intercalated ZnS nanocrystal for textile dye degradation g-C3N4插层ZnS纳米晶对纺织染料降解的高光敏活性

IF 4.3 3区材料科学

Diamond and Related Materials Pub Date : 2025-05-16 DOI: 10.1016/j.diamond.2025.112445

M.S. Manojkumar , B. Sivaprakash , D. Tamilselvi , R. Rathinam

{"title":"High photosensitization activity of g-C3N4 intercalated ZnS nanocrystal for textile dye degradation","authors":"M.S. Manojkumar , B. Sivaprakash , D. Tamilselvi , R. Rathinam","doi":"10.1016/j.diamond.2025.112445","DOIUrl":"10.1016/j.diamond.2025.112445","url":null,"abstract":"<div><div>The g-C₃N₄/ZnS nanocomposite material was developed through a wet chemical synthesis process which combined graphitic carbon nitride (g-C₃N₄) with Zn(NO₃)₂.6H₂O to overcome ZnS drawbacks including its large bandgap and fast electron-hole recombination. Scientific analysis of the final materials used X-ray diffraction (XRD), transmission electron microscopy (TEM), UV–visible spectroscopy (UV–Vis), Fourier transform infrared spectroscopy (FTIR), Brunauer–Emmett–Teller (BET) surface area analysis and photoluminescence (PL) spectroscopy for structural, morphological and optical characterization. The efficient construction of a heterojunction between g-C₃N₄ and ZnS elements was enabled by optimizing the g-C₃N₄ concentration which produced better photocurrent response and improved charge separation. Photocatalytic performance of 3 wt% g-C₃N₄/ZnS nanocomposite surpassed all other samples by obtaining 93.0 % MO decomposition using simulated sunlight in 90-minute timeframe. The exceptional efficiency level exceeds numerous previously documented ZnS-based systems which shows that this composite has strong potential for wastewater treatment of organic pollutants. The observed high efficiency in these wastewater treatment systems involves organic pollutants due to the superior performance of the 3 wt% g-C₃N₄/ZnS nanocomposite.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"156 ","pages":"Article 112445"},"PeriodicalIF":4.3,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144072270","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}

引用次数: 0

A rapid, reusable, and portable electrochemical assay for caffeine monitoring in beverage samples based on boron doped diamond and multi walled carbon nanotubes 基于硼掺杂金刚石和多壁碳纳米管的饮料样品中咖啡因监测的快速、可重复使用和便携式电化学分析

IF 4.3 3区材料科学

Diamond and Related Materials Pub Date : 2025-05-15 DOI: 10.1016/j.diamond.2025.112450

Jelena Ostojić , Sladjana Savić , Dragan Manojlović , Radovan Metelka , Vesna Stanković , Dalibor Stanković

{"title":"A rapid, reusable, and portable electrochemical assay for caffeine monitoring in beverage samples based on boron doped diamond and multi walled carbon nanotubes","authors":"Jelena Ostojić , Sladjana Savić , Dragan Manojlović , Radovan Metelka , Vesna Stanković , Dalibor Stanković","doi":"10.1016/j.diamond.2025.112450","DOIUrl":"10.1016/j.diamond.2025.112450","url":null,"abstract":"<div><div>Despite potential health risks at high doses, caffeine remains the most widely consumed psychoactive drug globally, naturally occurring in more than 60 plants. Accurate determination of caffeine content is crucial to ensure the safety of consumers of caffeine-containing beverages. This work explores two different electrochemical sensors for caffeine determination: screen-printed carbon electrodes modified with multi-walled carbon nanotubes (MWCNT SPEs) and screen-printed sensors with boron-doped diamond electrodes prepared by chemical vapor deposition (BDD SPEs). These sensors offer advantages over traditional methods, potentially providing faster and more portable analysis. Two linear ranges for caffeine determination were observed at BDD SPEs in 0.5 M H<sub>2</sub>SO<sub>4</sub>. A lower linear range between 20 μM and 80 μM resulted in a limit of detection (LOD) of 3.40 μM and a limit of quantification (LOQ) of 10.30 μM, while a higher linear range between 100 μM to 500 μM provided the LOD of 9.72 μM and the LOQ of 29.45 μM of caffeine. MWCNT SPEs showed the optimal analytical parameters in the Britton-Robinson buffer at pH 2 with a broader linear range from 33 μM to 500 μM; the LOD was 8.65 μM, and the LOQ was 26.20 μM. The determination of caffeine content was successfully conducted in real dietary samples using both sensors, with validation by high-performance liquid chromatography (HPLC) and spectrophotometric analysis.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"156 ","pages":"Article 112450"},"PeriodicalIF":4.3,"publicationDate":"2025-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144069338","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}

引用次数: 0

Construction biomass carbon@BaFe12O19 composites for excellent microwave absorption performance in mid-to-low frequency 构建生物质carbon@BaFe12O19复合材料，具有优异的中低频微波吸收性能

IF 4.3 3区材料科学

Diamond and Related Materials Pub Date : 2025-05-14 DOI: 10.1016/j.diamond.2025.112436

Yu Zhang , Zhongyang Duan , Chunlong Yue , Rui Wen , Yufeng Bai , Di Yin , Tai Peng

{"title":"Construction biomass carbon@BaFe12O19 composites for excellent microwave absorption performance in mid-to-low frequency","authors":"Yu Zhang , Zhongyang Duan , Chunlong Yue , Rui Wen , Yufeng Bai , Di Yin , Tai Peng","doi":"10.1016/j.diamond.2025.112436","DOIUrl":"10.1016/j.diamond.2025.112436","url":null,"abstract":"<div><div>In order to cope with the era of artificial intelligence, the centralized use of massive high-power computing equipment will release excessive electromagnetic waves, which leads to serious electromagnetic pollution problems. Therefore, microwave absorbing materials have been proposed to solve this problem, especially microwave absorption (MA) in the low-frequency region is a major challenge in the development of carbon-based absorbers. In this work, BaFe<sub>12</sub>O<sub>19</sub> was deposited on the surface of biomass carbon by hydrothermal method and calcination method. Sheep bone carbon (C) treated with hydrochloric acid functioned as the matrix, and the C@BaFe<sub>12</sub>O<sub>19</sub> core-shell composites with high MA properties were prepared. The lowest reflection loss (RL<sub>min</sub>) in the C-band (4–8 GHz) is −67.6 dB (3.52 mm), and the effective absorption bandwidth (EAB) achieves 4.27 GHz (4–6.7 GHz and 16–18 GHz). It effectively encompasses 67.5 % of the frequency range within the C-band. The porous structure of C@BaFe<sub>12</sub>O<sub>19</sub> helps to facilitate enhanced multiwall reflection and scattering of electromagnetic waves. Concurrently, this facilitates enhanced interfacial polarization. The introduction of BaFe<sub>12</sub>O<sub>19</sub> can effectively enrich the loss mechanism while optimizing the impedance matching of C and improving the attenuation capabilities. Therefore, the C@BaFe<sub>12</sub>O<sub>19</sub> composite has special significance for the radiation interference of the fifth generation (5G) technology and the shielding absorption of C-band radar waves.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"156 ","pages":"Article 112436"},"PeriodicalIF":4.3,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144069340","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}

引用次数: 0

Exceptional synergistic photodynamic antimicrobial chemotherapy of graphene oxide decorated with nicotinamide zinc phthalocyanine potentiated by potassium iodide 碘化钾增强的烟酰胺酞菁锌修饰氧化石墨烯的特殊协同光动力抗菌化疗

IF 4.3 3区材料科学

Diamond and Related Materials Pub Date : 2025-05-14 DOI: 10.1016/j.diamond.2025.112452

Gul Rukh , Azeem Ullah , Naveed Akhtar , Saira Yasmeen , Amir Zada , Perveen Fazil , Javed Ali Khan , Ola A. Abu Ali , Samy F. Mahmoud , Muhammad Ishaq Ali Shah , Muhammad Ateeq , Muhammad Raza Shah , Shohreh Azizi

{"title":"Exceptional synergistic photodynamic antimicrobial chemotherapy of graphene oxide decorated with nicotinamide zinc phthalocyanine potentiated by potassium iodide","authors":"Gul Rukh , Azeem Ullah , Naveed Akhtar , Saira Yasmeen , Amir Zada , Perveen Fazil , Javed Ali Khan , Ola A. Abu Ali , Samy F. Mahmoud , Muhammad Ishaq Ali Shah , Muhammad Ateeq , Muhammad Raza Shah , Shohreh Azizi","doi":"10.1016/j.diamond.2025.112452","DOIUrl":"10.1016/j.diamond.2025.112452","url":null,"abstract":"<div><div>In this work, we synthesized nanoconjugates from nicotinamide-substituted zinc phthalocyanine (NAM-ZnPc) by loading it onto graphene oxide to obtain NAM-ZnPc-GO. The efficiency of the nanoconjugate was screened for photodynamic effect against different bacterial species including both Gram-positive and Gram-negative strains (<em>S. aureus</em> and <em>E. coli</em>). Our finding reveals that the NAM-ZnPc-GO nanoconjugate exceptionally photo-inactivated <em>S. aureus</em> with 3-log reduction compared to NAM-ZnPc alone under 5 min red light irradiation with a light dose of 22.5 J/cm<sup>2</sup>. However, the nanoconjugate produced no significant photo-inactivation effect against <em>E. coli</em> strains under the same experimental conditions. The dark toxicity indicated no cytotoxic effect against both bacterial strains. Further, to find an efficient photodynamic effect, we combined 50 mM KI with NAM-ZnPc-GO and achieved substantial photoinactivation effect with a 5.5 log reduction in <em>S. aureus</em> under the same light dose. Interestingly, when <em>E. coli</em> was treated with the same nanoconjugate in combination with both KI, a significant photodynamic effect with 5.5 log reduction was noted from red light. Current study demonstrates that the photodynamic efficacy of NAM-ZnPc is exceptionally enhanced by conjugating with GO and potentiated by KI.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"156 ","pages":"Article 112452"},"PeriodicalIF":4.3,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144072570","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}

引用次数: 0

Aniline-functionalized rGO/polyaniline hybrids: A synergistic approach for enhanced microwave absorption 苯胺功能化氧化石墨烯/聚苯胺杂化物：增强微波吸收的协同方法

IF 4.3 3区材料科学

Diamond and Related Materials Pub Date : 2025-05-14 DOI: 10.1016/j.diamond.2025.112437

Rohit B. Sutar , Aasiya S. Jamadar , Susmita S. Patil , Reshma V. Khandekar , Jyotiprakash B. Yadav

{"title":"Aniline-functionalized rGO/polyaniline hybrids: A synergistic approach for enhanced microwave absorption","authors":"Rohit B. Sutar , Aasiya S. Jamadar , Susmita S. Patil , Reshma V. Khandekar , Jyotiprakash B. Yadav","doi":"10.1016/j.diamond.2025.112437","DOIUrl":"10.1016/j.diamond.2025.112437","url":null,"abstract":"<div><div>In pursuit of lightweight and flexible microwave-absorbing materials, reduced graphene oxide (rGO)/polyaniline (PANI) hybrids exhibit immense potential due to their synergistic dielectric properties. This study presents a novel one-pot strategy for the covalent functionalization of graphene oxide (GO) with aniline, followed by reduction to yield aniline-functionalized rGO (Ani-rGO). This approach effectively mitigates the intrinsic limitations of pristine rGO, including agglomeration and suboptimal impedance matching. Subsequently, rGO/PANI composites were synthesized via in-situ polymerization of aniline in the presence of varying Ani-rGO concentrations, utilizing citric acid as an environmentally benign dopant. The covalent bonding formation into the rGO/PANI hybrids was confirmed through Fourier transform infrared spectra (FTIR), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS) and morphology by field emission scanning electron microscope (FESEM). The covalent integration of PANI nanorods onto the Ani-rGO framework facilitated enhanced charge transport, interfacial polarization, and dielectric loss, culminating in superior microwave absorption (MA) performance. The optimized composite achieved a minimum reflection loss (RL) of −47.09 dB at 9.63 GHz with an effective absorption bandwidth (EAB) of 3.51 GHz at a 2 mm thickness, significantly outperforming pristine rGO and Ani-rGO. These findings underscore the efficacy of Ani-rGO/PANI hybrids as advanced electromagnetic interference (EMI) shielding materials, offering a strategic pathway for developing next-generation lightweight, high-performance microwave absorbers.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"156 ","pages":"Article 112437"},"PeriodicalIF":4.3,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144069337","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}

引用次数: 0

Spherical porous carbon framework derived from yeast cell wall for high rate performance supercapacitors 用于高倍率性能超级电容器的酵母细胞壁球形多孔碳骨架

IF 4.3 3区材料科学

Diamond and Related Materials Pub Date : 2025-05-14 DOI: 10.1016/j.diamond.2025.112447

Weijie Yan , Kaiming Dong , Zhenjie Sun , Feiqiang Guo

{"title":"Spherical porous carbon framework derived from yeast cell wall for high rate performance supercapacitors","authors":"Weijie Yan , Kaiming Dong , Zhenjie Sun , Feiqiang Guo","doi":"10.1016/j.diamond.2025.112447","DOIUrl":"10.1016/j.diamond.2025.112447","url":null,"abstract":"<div><div>The growing demand for efficient energy storage systems drives research into advanced electrode materials for supercapacitors. In this paper, a spherical porous carbon framework (YCW-H-3) is synthesized through hydrothermal treatment combined with one-step carbonization and activation, using yeast cell walls as the precursor. The specific surface area of YCW-H-3 is 1598.0 m<sup>2</sup> g<sup>−1</sup>, and the hierarchical porous structure, along with abundant N and O surface functional groups, significantly enhances the transport efficiency of electrolyte ions. YCW-H-3 demonstrates remarkable electrochemical performance, achieving a specific capacitance of 302.5 F g<sup>−1</sup> at a current density of 0.5 A g<sup>−1</sup> in three-electrode system. The rate performance of YCW-H-3 ranging from 0.5 A g<sup>−1</sup> to 70 A g<sup>−1</sup> achieves 71.0 %, reflecting excellent rate capability. The symmetric supercapacitor constructed with YCW-H-3 as electrode and 6 M KOH solution as electrolyte exhibits excellent energy storage capability, achieving an energy density of 8.57 Wh kg<sup>−1</sup> at a power density of 100 W kg<sup>−1</sup>. Furthermore, after 50,000 charge-discharge cycles, the capacitance retention remains impressive at 99.45 %.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"156 ","pages":"Article 112447"},"PeriodicalIF":4.3,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144068722","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}

引用次数: 0

In-situ exfoliated few-layer graphene during plasma spraying: A pathway to hot corrosion-resistant Cr3C2-NiCr coatings 等离子喷涂过程中原位脱落的少层石墨烯：制备耐热腐蚀Cr3C2-NiCr涂层的途径

IF 4.3 3区材料科学

Diamond and Related Materials Pub Date : 2025-05-14 DOI: 10.1016/j.diamond.2025.112448

Shubhendra Shivam Maurya, Abhishek Kumar Grain, Anup Kumar Keshri

{"title":"In-situ exfoliated few-layer graphene during plasma spraying: A pathway to hot corrosion-resistant Cr3C2-NiCr coatings","authors":"Shubhendra Shivam Maurya, Abhishek Kumar Grain, Anup Kumar Keshri","doi":"10.1016/j.diamond.2025.112448","DOIUrl":"10.1016/j.diamond.2025.112448","url":null,"abstract":"<div><div>Hot corrosion poses a significant challenge in high-temperature industries, leading to accelerated material degradation and component failure. This study investigates the hot corrosion behavior of Cr<sub>3</sub>C<sub>2</sub>-NiCr coatings reinforced with in-situ exfoliated few-layer graphene in a Na<sub>2</sub>SO<sub>4</sub>–60wt%V<sub>2</sub>O<sub>5</sub> salt environment at 900 °C. Three coating compositions were examined: pure Cr<sub>3</sub>C<sub>2</sub>-NiCr, 1 wt% graphene-reinforced Cr<sub>3</sub>C<sub>2</sub>-NiCr, and 2 wt% graphene-reinforced Cr<sub>3</sub>C<sub>2</sub>-NiCr coatings. The 2 wt% graphene-reinforced coating exhibited superior hot corrosion resistance, with a weight gain of 8.8 mg/cm<sup>2</sup> after 50 h of exposure, compared to 277 mg/cm<sup>2</sup> for the Cr<sub>3</sub>C<sub>2</sub>-NiCr coating. Microstructural analysis revealed that the reduction in crystallite size due to in-situ exfoliated few layer graphene reinforcement contributes to the formation of a more uniform and dense protective oxide layer, enhancing the overall corrosion resistance of the coatings. XPS analysis confirmed the role of exfoliated graphene in enhancing oxide layer formation and limiting the formation of detrimental compounds. The improved hot corrosion resistance is attributed to few layer exfoliated graphene's ability to refine the coating microstructure, act as a physical barrier against corrosive species, and promote the formation of a more protective oxide layer. These findings suggest that in-situ exfoliated graphene reinforcement is a promising approach for developing advanced coatings with enhanced hot corrosion resistance for high-temperature applications.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"156 ","pages":"Article 112448"},"PeriodicalIF":4.3,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144072268","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}

引用次数: 0

Effect of the configuration and concentration of B-doping on the thermal properties and structural stability of graphene: A theoretical study b掺杂的构型和浓度对石墨烯热性能和结构稳定性影响的理论研究

IF 4.3 3区材料科学

Diamond and Related Materials Pub Date : 2025-05-14 DOI: 10.1016/j.diamond.2025.112449

Dongbo Li , Liangguo Da , Kaifeng Huang , Dong Li , Liang Yu , Haini Wang , Yaqi Yu , Long Wu , Yunqing Tang

{"title":"Effect of the configuration and concentration of B-doping on the thermal properties and structural stability of graphene: A theoretical study","authors":"Dongbo Li , Liangguo Da , Kaifeng Huang , Dong Li , Liang Yu , Haini Wang , Yaqi Yu , Long Wu , Yunqing Tang","doi":"10.1016/j.diamond.2025.112449","DOIUrl":"10.1016/j.diamond.2025.112449","url":null,"abstract":"<div><div>The thermal properties and structural stability of B-doped graphene were investigated by employing density functional theory (DFT), ab initio molecular dynamics (AIMD), and molecular dynamics (MD) simulations, with a focus on the effects of doping configuration and concentration. DFT calculations indicate that B-doping reduces the cohesive energy of graphene, consequently diminishing its structural stability. Among the three B double-doping configurations, only the para configuration exhibits a phonon dispersion without imaginary frequencies, whereas both meta and ortho configurations show imaginary frequencies, indicating structural instability. The AIMD results further demonstrate that B-doped graphene preferentially undergoes cleavage at B<img>B bonds, leading to decreased structural stability. MD results show that B-doping significantly reduces the thermal conductivity of graphene. At a doping concentration is 0.6 %, the thermal conductivity of meta and para configurations decreases to 48.08 % and 54.6 % of that of the pristine graphene, respectively. The results of phonon properties show that B-doping reduces the phonon participation rate and induces strong phonon localization at the B-doped site. These results and conclusions will provide valuable theoretical insights for the thermal design of graphene-based semiconductor devices.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"156 ","pages":"Article 112449"},"PeriodicalIF":4.3,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144072269","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}

引用次数: 0