Nanoscale Advances最新文献_第4页

First-principles investigation of the electronic, piezoelectric and transport properties of InSeX (X = Cl, Br, I) monolayers. InSeX （X = Cl, Br， I）单层材料电子、压电和输运性质的第一性原理研究。

IF 4.6 3区材料科学

Nanoscale Advances Pub Date : 2025-09-05 DOI: 10.1039/d5na00567a

D Vo Dat, Tuan V Vu, A I Kartamyshev, Thi H Ho, Hoang-Thinh Do, Vu Khac Hoang Bui, Phan T H Linh, Nguyen D Hien

{"title":"First-principles investigation of the electronic, piezoelectric and transport properties of InSeX (X = Cl, Br, I) monolayers.","authors":"D Vo Dat, Tuan V Vu, A I Kartamyshev, Thi H Ho, Hoang-Thinh Do, Vu Khac Hoang Bui, Phan T H Linh, Nguyen D Hien","doi":"10.1039/d5na00567a","DOIUrl":"10.1039/d5na00567a","url":null,"abstract":"First-principles calculation was performed to study InSeX (X = Cl, Br, and I) monolayers, which are formed by the breaking of In-In bonds in InSe monolayers through full halogenation. The isolated InSeX monolayers have Se-In-X stacking configuration with a buckled honeycomb structure maintained by newly formed Se-sp3 hybrid orbitals. InSeX (X = Cl, Br, and I) monolayers have good mechanical properties with Young's modulus in the range of 28.69-33.44 N m-1 and a Poisson's ratio of nearly 0.30. Their in-plane structures are expected to be highly isotropic due to the independence of elastic parameters on the angle of applied strains. A high carrier concentration (1020 cm-3) and scattering mechanisms greatly reduce the mobility of these monolayers, especially at high temperature. However, the InSeI monolayer appears to be a promising material because its electron mobility is rather high, 10.82-217.33 cm2 V-1 s-1, at a temperature of 50-400 K. InSeX (X = Cl, Br, and I) monolayers are also promising piezoelectric materials with high in-plane piezoelectric coefficients e 11 in the range of 3.34-5.60 × 10-10 C m-1 and d 11 of 14.90-33.50 pm V-1. The current study provides the mechanism of how isolated InSeX (X = Cl, Br, and I) monolayers are formed and stabilized, which is useful to expand the new subclass of 2D materials by applying the same procedure for group XIII monochalcogenides (MX, where M = B, Al, Ga, In, Tl and X = S, Se, Te). InSeX (X = Cl, Br, and I) monolayers are also promising for a wide range of applications because of the broad tunability of the bandgap (1.36-2.94 eV), band edge positions, and work function (4.80-7.80 eV).","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" ","pages":""},"PeriodicalIF":4.6,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12461609/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145186501","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}

引用次数: 0

Method of high-order advanced lithography overlay correction to enhance the manufacturing performance of integrated circuits 提高集成电路制造性能的高阶先进光刻叠加校正方法。

IF 4.6 3区材料科学

Nanoscale Advances Pub Date : 2025-09-05 DOI: 10.1039/D5NA00682A

Dinghai Rui, Libin Zhang, Yayi Wei and Yajuan Su

{"title":"Method of high-order advanced lithography overlay correction to enhance the manufacturing performance of integrated circuits","authors":"Dinghai Rui, Libin Zhang, Yayi Wei and Yajuan Su","doi":"10.1039/D5NA00682A","DOIUrl":"10.1039/D5NA00682A","url":null,"abstract":"As integrated circuit (IC) manufacturing advances toward smaller technology nodes, conventional lithography methods are increasingly challenged by the diffraction-limited resolution, escalating process complexity, and rising costs. Among these challenges, overlays have a particularly pronounced impact on manufacturing quality. To address this issue, this paper proposes a high-order overlay correction model that employs a two-dimensional fifth-order polynomial to accurately fit and characterize the distribution of overlays. The model's effectiveness is validated through finite element simulations. By incorporating an array of piezoelectric actuators, thermally induced deformation control units, and micro-mechanical clamping mechanisms, the model enables precise regulation of complex stress fields and localized temperature variations along the mask boundary, thereby enabling effective compensation of high-order overlay errors. Simulation results demonstrate that the proposed approach reduces the |mean| + 3σ of overlay to below 1 nm. It achieves nearly 100% correction for 1st-order and 2nd-order overlay components, over 80% correction for 3rd-order and 4th-order components, and a correction rate of 68.16% for 5th-order errors. Multiple randomized verification tests indicate average compensation efficiencies of 96.85% in the x-direction and 97.36% in the y-direction, highlighting the model's robustness and consistency. In practical processes, the model successfully reduces actual wafer overlay to |mean| + 3σ values of 4.22 nm and 6.26 nm in the x and y directions, respectively. This study presents an efficient and reliable solution for high-order overlay compensation in advanced lithography, offering significant benefits for enhancing IC manufacturing performance and reliability.","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" 20","pages":" 6563-6574"},"PeriodicalIF":4.6,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12412054/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145015814","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}

引用次数: 0

Research advances in SERS-based sensing platforms for multiplex mycotoxin detection in feed 基于sers的饲料多重霉菌毒素检测平台研究进展。

IF 4.6 3区材料科学

Nanoscale Advances Pub Date : 2025-09-04 DOI: 10.1039/D5NA00394F

Yuxuan Chen, Ruipeng Chen, Hui Wang, Jiawen Zhao, Dongxia Pan, Liang Yang, Xiangfang Tang and Benhai Xiong

{"title":"Research advances in SERS-based sensing platforms for multiplex mycotoxin detection in feed","authors":"Yuxuan Chen, Ruipeng Chen, Hui Wang, Jiawen Zhao, Dongxia Pan, Liang Yang, Xiangfang Tang and Benhai Xiong","doi":"10.1039/D5NA00394F","DOIUrl":"10.1039/D5NA00394F","url":null,"abstract":"Mycotoxins in feed can pose significant risks to the health of livestock and poultry, leading to reduced economic returns and impaired production efficiency, thereby impeding the sustainable development of the livestock industry. Consequently, the exploration of highly sensitive, simple and rapid detection methods for trace mycotoxins in feed is crucial for ensuring feed safety and promoting industrial sustainability. Surface-enhanced Raman spectroscopy (SERS), a rapid detection method characterized by high sensitivity, ease of operation, and resistance to water interference, has gained substantial traction in mycotoxin detection within feed matrices in recent years. This review systematically summarizes the enhancement mechanisms, substrate types, and detection technologies of SERS, with a focus on analyzing the application cases and limitations of different substrates in the detection of mycotoxins in feeds. Additionally, it explores the joint application strategies of SERS with other technologies. Future research should focus on the development of low-cost substrates, anti-interference design for complex matrices, and integration of portable devices, so as to promote SERS technology to become the core solution for on-site rapid detection of feed safety.","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" 20","pages":" 6308-6320"},"PeriodicalIF":4.6,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12409673/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145015905","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}

引用次数: 0

Electrostatically enhanced infrared absorption in two-dimensional van der Waals structures. 二维范德华结构中静电增强的红外吸收。

IF 4.6 3区材料科学

Nanoscale Advances Pub Date : 2025-09-04 DOI: 10.1039/d5na00648a

Zichao Ma, Changjian Zhou

{"title":"Electrostatically enhanced infrared absorption in two-dimensional van der Waals structures.","authors":"Zichao Ma, Changjian Zhou","doi":"10.1039/d5na00648a","DOIUrl":"10.1039/d5na00648a","url":null,"abstract":"Two-dimensional (2D) semiconductors exhibit strong light absorption, yet their large bandgaps limit broadband photodetection. While van der Waals (vdW) heterostructures of 2D materials enable infrared excitation through narrowed interlayer bandgaps, achieving efficient control over these interlayer transitions remains a fundamental challenge. Through first-principles simulations and electrostatic engineering approaches, this study establishes a direct correlation between interfacial charge redistribution and enhanced interlayer excitations in 2D vdW structures. The results demonstrate that versatile strategies such as external electric field application, substitutional doping, and graphene interlayer integration effectively reduce interlayer bandgaps by several hundred millielectronvolts while significantly increasing interfacial charge exchange. These engineered heterostructures achieve exceptional absorption coefficients greater than 105 cm-1 spanning visible to mid-infrared wavelengths. These findings provide essential design principles and offer engineering strategies for developing broadband photodetectors using 2D vdW structures.","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" ","pages":""},"PeriodicalIF":4.6,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12466197/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145186403","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}

引用次数: 0

Synthesis, characterization and in vitro evaluation of ticagrelor and its nano-formulation targeting the NLRP3 inflammasome pathway in synovial cells. 替格瑞洛及其靶向滑膜细胞NLRP3炎症小体途径的纳米制剂的合成、表征和体外评价。

IF 4.6 3区材料科学

Nanoscale Advances Pub Date : 2025-09-03 DOI: 10.1039/d5na00489f

Zainab Najam, Anum Gul, Muhammad Kawish, Muhammad Raza Shah, Tooba Aslam, Nida Dastagir

{"title":"Synthesis, characterization and in vitro evaluation of ticagrelor and its nano-formulation targeting the NLRP3 inflammasome pathway in synovial cells.","authors":"Zainab Najam, Anum Gul, Muhammad Kawish, Muhammad Raza Shah, Tooba Aslam, Nida Dastagir","doi":"10.1039/d5na00489f","DOIUrl":"10.1039/d5na00489f","url":null,"abstract":"This in vitro study explored the potential of ticagrelor (TCG) and its nano-formulation, TCG-β-CD/Lec (ticagrelor-loaded beta-cyclodextrin-lecithin nano-formulation), to modulate NLRP3 inflammasome activity using the SW982 synovial cell line as a rheumatoid arthritis experimental model. TCG was entrapped in β-CD/Lec NPs via solvent diffusion and characterized for size, polydispersity index (PDI), zeta potential, Fourier transform infrared (FTIR) spectroscopy, and UV-Vis spectrophotometry. The average sizes of blank and TCG-loaded nanoparticles were 87.73 nm and 143.1 nm, respectively, with low PDI values (0.36 and 0.32) and zeta potentials of -6.08 and -8.69 mV, indicating stable colloidal properties. FTIR confirmed successful drug encapsulation. The synthesized NPs showed an entrapment efficiency of 57.2% and a drug loading of 43.83%. Cellular assays were conducted to assess viability (MTT), oxidative stress (H2DCFDA and SOD activity), and the inflammatory response in the treatment groups. Gene expression of NLRP3, ASC, CASP1, and NFκB was evaluated by qRT-PCR, and IL-1β secretion was measured via ELISA. Compared to free TCG, the nano-formulation exhibited reduced cytotoxicity. Both TCG and TCG-β-CD/Lec significantly reduced LPS and TNF-α-induced oxidative stress, evidenced by decreased ROS levels and enhanced SOD activity. In addition, both treatment groups suppressed IL-1β secretion and downregulated key genes involved in inflammasome activation. While the nano-formulation showed comparatively better outcomes, both treatment groups demonstrated potential antioxidant and anti-inflammatory effects. Overall, the findings suggest that TCG and the TCG-β-CD/Lec nano-formulation may help regulate inflammatory responses linked to NLRP3 inflammasome activation in rheumatoid arthritis, warranting further investigation for therapeutic development.","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" ","pages":""},"PeriodicalIF":4.6,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12447183/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145113751","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}

引用次数: 0

In vitro and in vivo validation studies of optimized iron oxide nanoparticles carrying targeting ligands for a new therapeutic strategy in head and neck cancers. 体外和体内验证研究优化氧化铁纳米颗粒携带靶向配体治疗头颈癌的新策略。

IF 4.6 3区材料科学

Nanoscale Advances Pub Date : 2025-09-03 DOI: 10.1039/d5na00361j

Sonia Furgiuele, Thomas Gevart, Barbara Freis, Maria Los Angeles Ramirez, Géraldine Descamps, Sébastien Boutry, Lionel Larbanoix, Dorianne Sant'Angelo, Anne Trelcat, Sven Saussez, Sylvie Bégin-Colin, Fabrice Journe, Sophie Laurent

{"title":"In vitro and in vivo validation studies of optimized iron oxide nanoparticles carrying targeting ligands for a new therapeutic strategy in head and neck cancers.","authors":"Sonia Furgiuele, Thomas Gevart, Barbara Freis, Maria Los Angeles Ramirez, Géraldine Descamps, Sébastien Boutry, Lionel Larbanoix, Dorianne Sant'Angelo, Anne Trelcat, Sven Saussez, Sylvie Bégin-Colin, Fabrice Journe, Sophie Laurent","doi":"10.1039/d5na00361j","DOIUrl":"10.1039/d5na00361j","url":null,"abstract":"Iron oxide nanoparticles (IONPs) are increasingly used in the biomedical field. Indeed, they can improve patient diagnosis, as they are excellent T 2 contrast agents for magnetic resonance imaging (MRI), and they can be considered a therapeutic and radiosensitizing agent for cancer by influencing the redox balance. However, to achieve specific accumulation of nanoparticles in the tumor, active targeting with specific ligands is required. In this context, we have developed IONPs that would specifically target head and neck cancer (HNC) cells. First, we optimized IONP synthesis and produced dendronized IONPs that were coupled with the targeting ligand cRGD (@D + cRGD IONPs) or peptide 22 (@D + P22 IONPs). The former is a tripeptide with affinity for integrins while the latter is a dodecapeptide analog of GE11, an EGF (epidermal growth factor) derived polypeptide with affinity for EGFR. EGFR is overexpressed in these HNC cells. Next, we highlighted the interest of using @D + P22 IONPs in order to enhance internalization of IONPs in vitro. Furthermore, we evaluated the biodistribution of IONPs in vivo and showed by MRI an immediate T 2 contrast in the liver and kidney, whatever the type of IONP. Finally, we developed an in vivo model of mice with FaDu xenografts and showed by MRI a tendency for higher accumulation of @D + P22 IONPs (10.1% decrease of T 2 calculated in the tumoral region by measurement) compared to @D IONPs (0.15%) within the tumors. These preliminary results are encouraging and require further investigations, but they suggest the potential interest of using this IONP model for targeting EGFR-positive tumors.","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" ","pages":""},"PeriodicalIF":4.6,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12455219/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145138211","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}

引用次数: 0

Supersonic cluster beam deposition of bimetallic Sn–Pt nanogranular films: nanostructure control, segregation, and 2D intermetallic phases 超音速簇束沉积双金属Sn-Pt纳米颗粒膜：纳米结构控制、偏析和二维金属间相。

IF 4.6 3区材料科学

Nanoscale Advances Pub Date : 2025-09-03 DOI: 10.1039/D5NA00683J

José Enrique Martinez Medina, Marc Heggen, Adrian-Marie Philippe and Emanuele Barborini

{"title":"Supersonic cluster beam deposition of bimetallic Sn–Pt nanogranular films: nanostructure control, segregation, and 2D intermetallic phases","authors":"José Enrique Martinez Medina, Marc Heggen, Adrian-Marie Philippe and Emanuele Barborini","doi":"10.1039/D5NA00683J","DOIUrl":"10.1039/D5NA00683J","url":null,"abstract":"Nanogranular films obtained by the soft assembly of atomic clusters feature functional properties that are of interest in a variety of fields, ranging from gas sensing to neuromorphic computing, heterogeneous catalysis and the biomedical sector. Bimetallic nanogranular films, combining a post-transition metal (tin) and a catalytic metal (platinum), were produced using supersonic cluster beam deposition. By operating the cluster source with a double-rod cathode or sintered cathode configuration, completely different nanostructures were obtained. In the first case, segregated particle families of the two metals with their specific size distributions were observed, while in the second case, the formation of 2D layered intermetallic Sn–Pt phases embedded into Sn nanoparticles was observed. These phases are compatible with the Dirac nodal arc semimetal PtSn4. Chemoresistive hydrogen gas sensing measurements are reported as an example of prospective application of nanogranular films containing segregated SnOx and Pt nanoparticle families.","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" 19","pages":" 5956-5963"},"PeriodicalIF":4.6,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12406150/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145000971","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}

引用次数: 0

Engineering versatile supramolecular structures with tetravalent DNA-traptavidin building blocks 用四价DNA-traptavidin构建块的工程多功能超分子结构。

IF 4.6 3区材料科学

Nanoscale Advances Pub Date : 2025-09-02 DOI: 10.1039/D5NA00575B

Dayoung Gloria Lee, Young-Youb Kim, Hoonil Yang and Yoon-Kyu Song

引用次数: 0

Impact of oil phase composition on the efficacy of nanoemulsions for verteporfin-mediated photodynamic therapy in ovarian cancer. 油相组成对纳米乳用于维泊芬介导的卵巢癌光动力治疗效果的影响。

IF 4.6 3区材料科学

Nanoscale Advances Pub Date : 2025-09-02 DOI: 10.1039/d5na00496a

Laura Fuentes Varela, María Emilia Vasquez, Carmen Abuín Redondo, Andrea Estrella Arias-Diaz, Miguel Abal, Clotilde Costa, Roberto Piñeiro, Irene Villa, Ekaterina A Kukushkina, Lucia Lama, Antía Cabezas, Rafael López López, Ana B Dávila-Ibánez

{"title":"Impact of oil phase composition on the efficacy of nanoemulsions for verteporfin-mediated photodynamic therapy in ovarian cancer.","authors":"Laura Fuentes Varela, María Emilia Vasquez, Carmen Abuín Redondo, Andrea Estrella Arias-Diaz, Miguel Abal, Clotilde Costa, Roberto Piñeiro, Irene Villa, Ekaterina A Kukushkina, Lucia Lama, Antía Cabezas, Rafael López López, Ana B Dávila-Ibánez","doi":"10.1039/d5na00496a","DOIUrl":"10.1039/d5na00496a","url":null,"abstract":"Nanomedicine has emerged as a powerful strategy to enhance both therapeutic efficacy and diagnostic precision in oncology. Among the various nanoscale platforms, nanoemulsions have shown promising potential as drug delivery systems, particularly in photodynamic therapy. However, the design of effective nanoemulsions requires careful consideration of multiple formulation parameters, especially the choice of the oil core, which remains insufficiently explored. In this study, we developed and compared two nanoemulsions differing only in their oil phase, oleic acid or miglyol, both loaded with the photosensitizer verteporfin, a clinically approved photosensitizer. We systematically evaluated their physicochemical characteristics, loading capacity, encapsulation efficiency, storage stability, and therapeutic efficacy in an ovarian cancer cell line. Our results demonstrate that the oil phase significantly influences nanoemulsion performance. Verteporfin-loaded miglyol-based nanoemulsions exhibited higher drug loading capacity, improved colloidal stability, and greater photodynamic cytotoxicity compared to the oleic acid-based counterpart. These findings underscore the critical role of formulation components in determining the functionality of nanocarriers and highlight the importance of rational nanoemulsion design to maximize therapeutic outcomes in photodynamic therapy and broader nanomedicine applications.","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" ","pages":""},"PeriodicalIF":4.6,"publicationDate":"2025-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12452016/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145131320","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}

引用次数: 0

Electronic and magnetic properties of Janus monolayer Al₂SO modified by defects and doping: a first-principles study. 缺陷和掺杂修饰Janus单层Al2SO的电子和磁性能：第一性原理研究。

IF 4.6 3区材料科学

Nanoscale Advances Pub Date : 2025-09-02 DOI: 10.1039/d5na00569h

Nguyen Thanh Tien, R Ponce-Pérez, Armando Reyes-Serrato, J Guerrero-Sanchez, D M Hoat

{"title":"Electronic and magnetic properties of Janus monolayer Al2SO modified by defects and doping: a first-principles study.","authors":"Nguyen Thanh Tien, R Ponce-Pérez, Armando Reyes-Serrato, J Guerrero-Sanchez, D M Hoat","doi":"10.1039/d5na00569h","DOIUrl":"10.1039/d5na00569h","url":null,"abstract":"In recent years, two-dimensional (2D) Janus structures have attracted great research attention because of their promise for practical applications. In this work, Janus monolayer Al2SO under the effects of vacancy and doping is systematically investigated. The pristine Al2SO monolayer exhibits a direct-gap semiconductor nature with a band gap of 1.52 eV. The chemical bonds Al1-O and Al2-S are predominantly ionic, meanwhile the covalent character dominates the Al1-Al2 bond. A single Al2 vacancy induces a half-metallic nature with a total magnetic moment of 1.00 μ B, meanwhile no magnetism is obtained by creating a single Al1 vacancy that metallizes the monolayer. The nonmagnetic semiconductor nature is preserved with single O and S vacancies, which tune the band gap to 1.41 and 1.70 eV, respectively. Significant magnetism with an overall magnetic moment of 5.00 μ B is induced by doping with a single Fe atom. Our simulations assert the antiferromagnetic semiconductor nature of the Fe-doped Al2SO monolayer, where antiferromagnetism is more stable in the case of pair-Fe-atom substitution with an energy difference of 309.3 meV compared to ferromagnetism. Beyond monoelement doping, the substitution of small clusters of FeN3 and FeF3 is also investigated. These clusters induce a feature-rich electronic nature with total magnetic moments of 2.00 and 2.11 μ B, respectively. In all cases, Fe atoms mainly induce the magnetic moment in the system. Small cluster doping also generates multiple mid-gap energy states around the Fermi level, which is crucial to control the electronic nature of the system. Our study provides new insights into the functionalization of the Janus monolayer Al2SO that could be employed to make new promising 2D spintronic materials.","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" ","pages":""},"PeriodicalIF":4.6,"publicationDate":"2025-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12466199/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145186397","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}

引用次数: 0