NanomaterialsPub Date : 2025-09-12DOI: 10.3390/nano15181406
Qiran Yuan, Qingshui Liu, Hui Li
{"title":"Adsorption and Aggregation Behavior of Si, Sn, and Cu Atoms on Carbon Nanotubes (CNTs) According to Classical Molecular Dynamics Simulations.","authors":"Qiran Yuan, Qingshui Liu, Hui Li","doi":"10.3390/nano15181406","DOIUrl":"10.3390/nano15181406","url":null,"abstract":"<p><p>Using molecular dynamics (MDs) simulations with Materials Studio 8.0 software, we systematically investigated the adsorption and aggregation behaviors of silicon, tin, and copper atoms on the surface of (7,7) single-walled carbon nanotubes (SWCNTs). Silicon, tin, and copper were selected due to their distinct bonding characteristics-covalent (Si), semi-metallic (Sn), and metallic (Cu)-and their relevance in potential composite interface applications such as energy storage, thermal management, and electronics. The results indicate that silicon atoms form multi-layered concentric shells; however, the rigidity of their covalent bonds makes the resulting structures susceptible to disruption by local density fluctuations. Tin atoms form a limited number of stable concentric shells benefiting from the flexibility of their semi-metallic bonds. In contrast, copper atoms rapidly aggregate into disordered clusters due to their high diffusivity and metallic bonding. Within the confined geometry of the carbon nanotubes, all three types of atoms exhibit a tendency toward spiral growth, but their regularity depends on the properties of their chemical bonds, leading to distinct spiral features. These findings are further supported by linear density and radial distribution function (RDF) analyses.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"15 18","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12472892/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145150072","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
NanomaterialsPub Date : 2025-09-12DOI: 10.3390/nano15181404
Kidon Sung, Miseon Park, Ohgew Kweon, Alena Savenka, Angel Paredes, Monica Sadaka, Saeed Khan, Seonggi Min, Steven Foley
{"title":"Species-Specific Stress Responses to Selenium Nanoparticles in <i>Pseudomonas aeruginosa</i> and <i>Proteus mirabilis</i>.","authors":"Kidon Sung, Miseon Park, Ohgew Kweon, Alena Savenka, Angel Paredes, Monica Sadaka, Saeed Khan, Seonggi Min, Steven Foley","doi":"10.3390/nano15181404","DOIUrl":"10.3390/nano15181404","url":null,"abstract":"<p><p>Urinary tract infections (UTIs) remain a major global health concern, with rising antimicrobial resistance prompting the search for alternative therapies. Selenium nanoparticles (Se NPs) are promising antimicrobial agents due to their unique physicochemical properties and ability to disrupt bacterial physiology. This study evaluated the antibacterial efficacy of Se NPs against four uropathogens and conducted comparative proteomic analyses to elucidate stress responses. Enumeration assays showed that Se NPs effectively inhibited bacterial growth, with <i>Pseudomonas aeruginosa</i> being the most susceptible and <i>Proteus mirabilis</i> the most resistant. Microscopy revealed Se NP-induced membrane rupture and cellular deformation across all species. Proteomic and bioinformatic analyses showed more pronounced protein regulation in <i>P. mirabilis</i> than in <i>P. aeruginosa</i>. Cluster of Orthologous Groups (COG) analysis revealed both shared and species-specific responses, while Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis indicated activation of key stress pathways. Virulence-associated proteins were modulated in both species, with <i>P. mirabilis</i> uniquely upregulating stress survival and exotoxin-related proteins. Both regulated efflux pumps, suggesting active transport mitigates Se NP toxicity. <i>P. aeruginosa</i> showed mercury resistance, while <i>P. mirabilis</i> expressed tellurite resistance proteins. These findings highlight distinct yet overlapping strategies and support the potential of Se NPs in novel antimicrobial development.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"15 18","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12472632/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145150121","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
NanomaterialsPub Date : 2025-09-12DOI: 10.3390/nano15181410
Hang Li, Yahui Li, Yang Shang, Mengmeng Yue, Duan Luo, Yanhua Xue, Guilong Gao, Jinshou Tian
{"title":"Single-Shot Sub-Picosecond Ultrafast Microscopic Imaging Utilizing Spatial-Frequency Multiplexing for Ultrafast Laser-Induced Plasma Visualization.","authors":"Hang Li, Yahui Li, Yang Shang, Mengmeng Yue, Duan Luo, Yanhua Xue, Guilong Gao, Jinshou Tian","doi":"10.3390/nano15181410","DOIUrl":"10.3390/nano15181410","url":null,"abstract":"<p><p>Ultrafast laser processing can produce micro/nanostructures, which is of great interest in advanced manufacturing. Ultrafast laser-induced events include non-equilibrium dynamic phenomena, occurring on the femtosecond to picosecond time scale and nanometer to micron space scale. Single-shot ultrafast imaging can provide multiple time-correlated evolution frames in one non-repeatable event with a temporal resolution of sub-picoseconds. However, previous approaches suffer from degraded spatial resolution, which is a bottleneck in microscopic imaging. For the spatial-frequency multiplexing methods based on structured illumination, a reconstruction strategy was proposed utilizing the frames' conjugate symmetry in the Fourier domain. The spatial resolution is double that of the traditional algorithm by evaluating with synthetic data, revealing that the reconstruction resolution can reach the diffraction limitation. A two-frame microscopic system was constructed with a frame interval of 300 fs and a maximum spatial resolution of 1.4 μm. The interaction between a femtosecond laser and a fused silica glass plate was captured in a single shot and the dynamic evolution of the induced plasma was observed, verifying the application feasibility in ultrafast laser processing, providing experimental observations for interaction mechanism research and theoretical model optimization.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"15 18","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12472403/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145150049","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
NanomaterialsPub Date : 2025-09-12DOI: 10.3390/nano15181405
Federica Paladini, Fabiana D'Urso, Francesco Broccolo, Mauro Pollini
{"title":"Combating Healthcare-Associated Infections in Modern Hospitals: Nanotechnology-Based Approaches in the Era of Antimicrobial Resistance.","authors":"Federica Paladini, Fabiana D'Urso, Francesco Broccolo, Mauro Pollini","doi":"10.3390/nano15181405","DOIUrl":"10.3390/nano15181405","url":null,"abstract":"<p><p>Healthcare-associated infections (HAIs) represent one of the most persistent challenges in modern healthcare delivery, affecting millions of patients worldwide and imposing substantial clinical and economic burdens on healthcare systems. The emergence of antimicrobial resistance (AMR) has further complicated infection management, creating an urgent need for innovative therapeutic and preventive strategies. Current strategies for combating AMR in hospital settings encompass comprehensive infection prevention and control measures, antimicrobial stewardship programs, enhanced environmental cleaning protocols and innovative surface modification technologies. Nanotechnology has emerged as a valuable approach to address the limitations of conventional antimicrobial strategies. Various nanomaterial categories offer innovative platforms for developing novel treatment strategies and for providing advantages including reduced toxicity through lower dosage requirements, diminished resistance development potential, and enhanced antibacterial effects through combined action mechanisms. Particularly, metal-based nanoparticles and their oxides demonstrate exceptional antimicrobial properties through multiple mechanisms including membrane damage, protein binding and reactive oxygen species generation. This comprehensive review examines the current landscape of hospital-acquired infections, the growing threat of antimicrobial resistance, and the promising role of nanotechnology-based solutions, with particular emphasis on silver nanoparticles as innovative tool for HAI control in clinical settings. Recent advances in nanotechnology-enabled antimicrobial coatings are assessed along with their clinical translation in hospital settings, identifying key barriers concerning material durability, safety profiles, and regulatory pathways.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"15 18","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12472530/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145150073","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
NanomaterialsPub Date : 2025-09-12DOI: 10.3390/nano15181403
Jiupeng Li, Yu Tu, Dewei Ma, Yun Yang
{"title":"Research Progress in Carbon Nanotube-Based Cold Cathode Electron Guns.","authors":"Jiupeng Li, Yu Tu, Dewei Ma, Yun Yang","doi":"10.3390/nano15181403","DOIUrl":"10.3390/nano15181403","url":null,"abstract":"<p><p>Field emission (FE) cold-cathodes have some important characteristics, including instant turn-on, room temperature operation, miniaturization, low power consumption, and nonlinearity. As emitters, Carbon nanotubes (CNTs) exhibit a high field enhancement factor, low turn-on voltage, high current density, high thermal conductivity, and temporal stability. These properties make them highly suitable for applications in FE cold-cathodes. In addition, Carbon nanotube (CNT) cold cathodes have specialized applications in electron beams, which are modulated by high-frequency electric fields and exhibit low energy dispersion. There have been substantial studies on CNT-based cold cathode electron guns with diverse structural configurations. These studies have laid the foundation for the applications of microwave vacuum electron devices, X-ray equipments, flat-panel displays, and scanning electron microscopes. The review primarily introduces cold cathode electron guns based on CNT emitters with diverse morphologies, including disordered CNTs, aligned CNTs, CNT paste, and other CNTs with special surface morphologies. Additionally, the research results of microwave electron guns based on CNT cathodes are also mentioned. Finally, the problems that need to be resolved in the practical applications of CNT cold cathode electron guns are summarized, and some suggestions for future development are provided.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"15 18","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12472902/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145149958","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
NanomaterialsPub Date : 2025-09-12DOI: 10.3390/nano15181408
Chuanwen Chen, Qi Sun, Yaxian Lu, Ping Chen
{"title":"X-Ray Irradiation Improved WSe<sub>2</sub> Optical-Electrical Synapse for Handwritten Digit Recognition.","authors":"Chuanwen Chen, Qi Sun, Yaxian Lu, Ping Chen","doi":"10.3390/nano15181408","DOIUrl":"10.3390/nano15181408","url":null,"abstract":"<p><p>Two-dimensional (2D) materials are promising candidates for neuromorphic computing owing to their atomically thin structure and tunable optoelectronic properties. However, achieving controllable synaptic behavior via defect engineering remains challenging. In this work, we introduce X-ray irradiation as a facile strategy to modulate defect states and enhance synaptic plasticity in WSe<sub>2</sub>-based optoelectronic synapses. The introduction of selenium vacancies via irradiation significantly improved both electrical and optical responses. Under electrical stimulation, short-term potentiation (STP) exhibited enhanced excitatory postsynaptic current (EPSC) retention exceeding 10%, measured 20 s after the stimulation peak. In addition, the nonlinearity of long-term potentiation (LTP) and long-term depression (LTD) was reduced, and the signal decay time was extended. Under optical stimulation, STP showed more than 4% improvement in EPSC retention at 16 s with similar relaxation enhancement. These effects are attributed to irradiation-induced defect states that facilitate charge carrier trapping and extend signal persistence. Moreover, the reduced nonlinearity in synaptic weight modulation improved the recognition accuracy of handwritten digits in a CrossSim-simulated MNIST task, increasing from 88.5% to 93.75%. This study demonstrates that X-ray irradiation is an effective method for modulating synaptic weights in 2D materials, offering a universal strategy for defect engineering in neuromorphic device applications.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"15 18","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12472380/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145150156","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
NanomaterialsPub Date : 2025-09-11DOI: 10.3390/nano15181402
Omnia Hosny Mohamed Ahmed, Dina Mourad Saleh, William T Alexander, Hiroshi Takase, Yuhji Taquahashi, Motoki Hojo, Ai Maeno, Katsumi Fukamachi, Min Gi, Akihiko Hirose, Shuji Tsuruoka, Satoru Takahashi, Hiroyuki Tsuda, Aya Naiki-Ito
{"title":"Comparative Carcinogenicity of Double-Walled Carbon Nanotubes of Different Lengths Administered by Intratracheal Installation into Rat Lungs.","authors":"Omnia Hosny Mohamed Ahmed, Dina Mourad Saleh, William T Alexander, Hiroshi Takase, Yuhji Taquahashi, Motoki Hojo, Ai Maeno, Katsumi Fukamachi, Min Gi, Akihiko Hirose, Shuji Tsuruoka, Satoru Takahashi, Hiroyuki Tsuda, Aya Naiki-Ito","doi":"10.3390/nano15181402","DOIUrl":"10.3390/nano15181402","url":null,"abstract":"<p><p>We previously carried out an in vivo 2-year study to assess the potential toxicity/carcinogenicity of double-walled carbon nanotubes (DWCNTs) in a rat lung. We found that administration of DWCNTs by intratracheal-intrapulmonary spraying (TIPS) at a dose of 0.5 mg/rat induced the development of lung tumors in 7 of 24 treated rats while 1 of 21 untreated rats and 1 of 25 vehicle treated rats developed lung tumors. In the current study, we administered DWCNTs of different lengths, 1.5 µm, 7 µm, and 15 µm, to rats by TIPS to investigate the possible effect of the length of this thin, flexible CNT on toxicity/carcinogenicity in rat lungs. Rats were administered DWCNTs with lengths of 1.5 µm (D1.5), 7 µm (D7), and 15 µm (D15) by TIPS once every other day over the course of two weeks for a total of eight administrations. The total dose administered was approximately 22 × 10<sup>12</sup> fibers per rat, corresponding to 0.0504 mg for D1.5, 0.232 mg for D7, and 0.504 mg for D15. Another group of rats was administered 0.5 mg MWCNT-7, a known carcinogen. Animals were killed at weeks 6 and 104 (4 and 102 weeks after the final TIPS administration). The mean survival time of the rats in the untreated, vehicle, D1.5, D7, and D15 groups was 99 to 104 weeks. One rat in the D1.5 group and one rat in the D15 group died before week 75. The remaining rats in the untreated, vehicle, D1.5, D7, and D15 groups were included in the final assessment of lung toxicity/carcinogenicity. In contrast, 11 rats in the MWCNT-7 group died before week 75 due to the development of malignant mesothelioma. Due to the much shorter survival time of the rats treated with MWCNT-7, accurate assessment of lung proliferative lesions in this group was not possible. At week 6, an increase in alveolar macrophages and granulation tissue foci in the alveoli was observed in all DWCNT administered groups. The alveolar epithelial cell PCNA index was also significantly increased in the D7 and D15 groups. Increases in alveolar macrophages, granulation tissue foci, and the alveolar epithelial cell PCNA index were observed in all DWCNT-treated groups at the final sacrifice. The incidences of lung tumors were 0/13, 0/12, 4/12, 3/8, and 2/10 in the untreated, vehicle, D1.5, D7, and D15 groups, respectively. In agreement with our previous study, the DWCNTs tested in the present study were carcinogenic in the rat lung. In addition, we present evidence that DWCNT fiber length may possibly have an effect on DWCNT-induced carcinogenicity in rat lungs.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"15 18","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12472363/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145150093","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
NanomaterialsPub Date : 2025-09-11DOI: 10.3390/nano15181401
Sara Nahle, Hilary Cassidy, David Matallanas, Bertrand H Rihn, Olivier Joubert, Luc Ferrari
{"title":"Single- vs. Multi-Walled Carbon Nanotubes: Differential Cellular Stress and Lipid Metabolism Effects in Macrophage Models.","authors":"Sara Nahle, Hilary Cassidy, David Matallanas, Bertrand H Rihn, Olivier Joubert, Luc Ferrari","doi":"10.3390/nano15181401","DOIUrl":"10.3390/nano15181401","url":null,"abstract":"<p><p>This study examines the toxicological effects of carbon nanotubes (CNTs) of different diameters-single-walled CNTs (SWCNT, 2 nm) and multi-walled CNTs (MWCNT, 74 nm)-on two macrophage cell lines, rat alveolar NR8383 cells and human differentiated THP-1. Using standardized exposure conditions and employing an integrated omics approach (transcriptomic and proteomic analyses), both CNT types were found to induce cellular stress responses and inflammation, especially in NR8383 cells, with notable involvement of the Sirtuin signaling pathway. After 24 h, MWCNTs uniquely disrupted lipid metabolism in NR8383 cells, resulting in foam cell formation and syncytia. While SWCNTs were less disruptive to metabolic pathways, they significantly altered gene regulation, particularly RNA splicing mechanisms. The dispersion medium-fetal bovine serum (FBS) versus human surfactant-also modulated the observed toxicological responses, highlighting the critical role of the protein corona in influencing CNT-cell interactions. These findings demonstrate that CNT diameter significantly affects cytotoxicity and cellular response pathways in a cell-type-specific manner.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"15 18","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12472611/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145150105","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
NanomaterialsPub Date : 2025-09-11DOI: 10.3390/nano15181399
In Gyu Yang, Jeong-Soo Kim, Myung Joo Kang
{"title":"Design of Electrostatic Nanocomplex of Semaglutide with Protamine and Zinc for Subcutaneous Prolonged Delivery.","authors":"In Gyu Yang, Jeong-Soo Kim, Myung Joo Kang","doi":"10.3390/nano15181399","DOIUrl":"10.3390/nano15181399","url":null,"abstract":"<p><p>The aim of this study was to design a poorly water-soluble electrostatic nanocomplex of semaglutide (SMG) with protamine sulfate (PS) and zinc ions (Zn) for prolonged subcutaneous delivery. Complexation of SMG with the cationic peptide PS increased the lipophilicity (logP) proportionally from -4.7 to 0.3, particularly in the presence of Zn. The optimized nanocomplex exhibited spherical morphology, an amorphous state, a particle size of 196.0 nm, and a zeta potential of -45.7 mV. In an in vitro dissolution test under sink conditions, native SMG showed rapid drug release with 98% dissolution within 24 h. In contrast, the nanocomplexes showed markedly delayed release, with a concentration-dependent relationship between PS/Zn contents and SMG release rate, exhibiting 19% drug release over 7 days in the optimized formula. These findings suggest that the proposed nanocomplex is a promising system for long-acting injectable delivery of SMG, potentially enhancing patient compliance in patients with obesity or type 2 diabetes.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"15 18","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12472674/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145150190","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Impact of Four-Phonon Scattering on Thermal Transport and Thermoelectric Performance of Penta-XP<sub>2</sub> (X = Pd, Pt) Monolayers.","authors":"Yangshun Lan, Yueyu Zhang, Honggang Zhang, Ping Wang, Ning Wang, Yangjun Yan, Xiaoting Zha, Changchun Ding, Yuzhi Li, Chuanfu Li, Yunjun Gu, Qifeng Chen","doi":"10.3390/nano15181396","DOIUrl":"10.3390/nano15181396","url":null,"abstract":"<p><p>Accurately understanding and modulating thermal and thermoelectric transport in penta-XP<sub>2</sub> (X = Pd, Pt) monolayers is crucial for their applications in nanoelectronics and energy conversion. We systematically investigate the thermal conductivity and thermoelectric properties of penta-XP<sub>2</sub> monolayers through first-principles calculations, incorporating four-phonon (4ph) scattering and electron-phonon interaction (EPI) effects. The 4ph scattering, particularly Umklapp and redistribution processes, markedly suppresses lattice thermal conductivity by generating substantial thermal resistance and disrupting phonon population distributions. At 300 K, the lattice thermal conductivity is reduced to 0.87 W/mK (80% reduction) for penta-PdP<sub>2</sub> and 1.64 W/mK (79% reduction) for penta-PtP<sub>2</sub> compared to three-phonon-only scattering. Combining this with EPI-optimized electronic transport yields enhanced thermoelectric figures of merit (<i>ZT</i>), increasing from 0.21 to 0.86 for penta-PdP<sub>2</sub> and from 0.11 to 0.34 for penta-PtP<sub>2</sub>, alongside a broadened optimal carrier concentration range. These findings highlight momentum-conserving 4ph scattering as a key mechanism for phonon transport modulation and thermoelectric efficiency improvement in penta-XP<sub>2</sub> materials, providing theoretical guidance for designing high-performance nanoscale thermal management and energy conversion devices.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"15 18","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12472265/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145150228","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}