Science and Technology of Advanced Materials最新文献

{"title":"Theoretical and data-driven approaches to semiconductors and dielectrics: from prediction to experiment.","authors":"Fumiyasu Oba, Takayuki Nagai, Ryoji Katsube, Yasuhide Mochizuki, Masatake Tsuji, Guillaume Deffrennes, Kota Hanzawa, Akitoshi Nakano, Akira Takahashi, Kei Terayama, Ryo Tamura, Hidenori Hiramatsu, Yoshitaro Nose, Hiroki Taniguchi","doi":"10.1080/14686996.2024.2423600","DOIUrl":"https://doi.org/10.1080/14686996.2024.2423600","url":null,"abstract":"<p><p>Computational approaches using theoretical calculations and data scientific methods have become increasingly important in materials science and technology, with the development of relevant methodologies and algorithms, the availability of large materials data, and the enhancement of computer performance. As reviewed herein, we have developed computational methods for the design and prediction of inorganic materials with a particular focus on the exploration of semiconductors and dielectrics. High-throughput first-principles calculations are used to systematically and accurately predict the local atomic and electronic structures of polarons, point defects, surfaces, and interfaces, as well as bulk fundamental properties. Machine learning techniques are utilized to efficiently predict various material properties, construct phase diagrams, and search for materials satisfying target properties. These computational approaches have elucidated the mechanisms behind material functionalities and explored promising materials in combination with synthesis, characterization, and device fabrication. Examples include the development of ternary nitride semiconductors for potential optoelectronic and photovoltaic applications, the exploration of phosphide semiconductors and the optimization of heterointerfaces toward the improvement of phosphide-based photovoltaic cells, and the discovery of ferroelectricity in layered perovskite oxides and the theoretical understanding of its origin, all of which demonstrate the effectiveness of our computer-aided materials research.</p>","PeriodicalId":21588,"journal":{"name":"Science and Technology of Advanced Materials","volume":"25 1","pages":"2423600"},"PeriodicalIF":7.4,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11648147/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142839053","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":"Nanoarchitectonics for structural tailoring of yolk-shell architectures for electrochemical applications.","authors":"Huan Wu, Jiahao Li, Qingmin Ji, Katsuhiko Ariga","doi":"10.1080/14686996.2024.2420664","DOIUrl":"10.1080/14686996.2024.2420664","url":null,"abstract":"<p><p>Developing electrochemical energy storage and conversion systems, such as capacitors, batteries, and fuel cells is crucial to address rapidly growing global energy demands and environmental concerns for a sustainable society. Significant efforts have been devoted to the structural design and engineering of various electrode materials to improve economic applicability and electrochemical performance. The yolk-shell structures represent a special kind of core-shell morphologies, which show great application potential in energy storage, controlled delivery, adsorption, nanoreactors, sensing, and catalysis. Their controllable void spaces may facilitate the exposure of more active sites for redox reactions and enhance selective adsorption. Based on different nanoarchitectonic designs and fabrication techniques, the yolk-shell structures with controllable structural nanofeatures and the homo- or hetero-compositions provide multiple synergistic effects to promote reactions on the electrode/electrolyte interfaces. This review is focused on the key structural features of yolk-shell architectures, highlighting the recent advancements in their fabrication with adjustable space and mono- or multi-metallic composites. The effects of tailorable structure and functionality of yolk-shell nanostructures on various electrochemical processes are also summarized.</p>","PeriodicalId":21588,"journal":{"name":"Science and Technology of Advanced Materials","volume":"25 1","pages":"2420664"},"PeriodicalIF":7.4,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11559037/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142627191","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":"Atomic force microscopy for characterization of decellularized extracellular matrix (dECM) based materials.","authors":"Svetlana Batasheva, Svetlana Kotova, Anastasia Frolova, Rawil Fakhrullin","doi":"10.1080/14686996.2024.2421739","DOIUrl":"10.1080/14686996.2024.2421739","url":null,"abstract":"<p><p>In live organisms, cells are embedded in tissue-specific extracellular matrix (ECM), which provides chemical and mechanical signals important for cell differentiation, migration, and overall functionality. Careful reproduction of ECM properties in artificial cell scaffolds is necessary to get physiologically relevant results of in vitro studies and produce robust materials for cell and tissue engineering. Nanoarchitectonics is a contemporary way to building complex materials from nano-scale objects of artificial and biological origin. Decellularized ECM (dECM), remaining after cell elimination from organs, tissues and cell cultures is arguably the closest equivalent of native ECM achievable today. dECM-based materials can be used as templates or components for producing cell scaffolds using nanoarchitectonic approach. Irrespective of the form, in which dECM is used (whole acellular organ/tissue, bioink or hydrogel), the local stiffness of the dECM scaffold must be evaluated, since the fate of seeded cells depends on the mechanical properties of their environment. Careful dECM characterization is also necessary to reproduce essential ECM traits in artificial cell scaffolds by nanoparticle assembly. Atomic force microscopy (AFM) is a valuable characterization tool, as it allows simultaneous assessment of mechanical and topographic features of the scaffold, and additionally evaluate the efficiency of decellularization process and preservation of the extracellular matrix. This review depicts the current application of AFM in the field of dECM-based materials, including the basics of AFM technique and the use of flicker-noise spectroscopy (FNS) method for the quantification of the dECM micro- and nanostructure.</p>","PeriodicalId":21588,"journal":{"name":"Science and Technology of Advanced Materials","volume":"25 1","pages":"2421739"},"PeriodicalIF":7.4,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11573343/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142668985","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":"Bi-metallic electrochemical deposition on 3D pyrolytic carbon architectures for potential application in hydrogen evolution reaction.","authors":"Prince Kumar Rai, Amritanshu Singh, Shashwat Bishwanathan, Prashant Kumar Gupta, De-Yi Wang, Monsur Islam, Ankur Gupta","doi":"10.1080/14686996.2024.2421740","DOIUrl":"https://doi.org/10.1080/14686996.2024.2421740","url":null,"abstract":"<p><p>3D printing has emerged as a highly efficient process for fabricating electrodes in hydrogen evolution through water splitting, whereas metals are the most popular choice of materials in hydrogen evolution reactions (HER) due to their catalytic activity. However, current 3D printing solutions face challenges, including high cost, low surface area, and sub-optimal performance. In this work, we introduce metal-deposited 3D printed pyrolytic carbon (PyC) as a facile and cost-effective HER electrode. We adopt an integrated approach of resin 3D printing, pyrolysis, and electrochemical metal deposition. 3D printing of a resin and its subsequent pyrolysis led to 3D complex architectures of the conductive substrate, facilitating the electrochemical metal deposition and leading to layered 3D metal architecture. Both monolayers of metals (such as copper and nickel) and bi-metallic 3D PyC structures are demonstrated. Each metal layer thickness ranges from 6 to10 µm. The metal coatings, particularly the bi-metallic configurations, result in achieving significantly higher mechanical properties under compressive loading and improved electrical properties due to the synergistic contributions from each metal counterpart. The metalized PyC structures are further demonstrated for HER catalysts, contributing to the development of highly efficient and durable catalyst systems for hydrogen production. Among the materials studied here, Ni@Cu bimetallic 3D PyC electrodes are particularly well-suited, demonstrating a low HER overpotential value of 264 mV (100 mA/cm², KOH (1 M)) with corresponding Tafel slopes of 107 mV/dec, with exceptional stability during a 10 h operation at a high applied current of -50 mA/cm².</p>","PeriodicalId":21588,"journal":{"name":"Science and Technology of Advanced Materials","volume":"25 1","pages":"2421740"},"PeriodicalIF":7.4,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11544737/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142626796","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":"Emerging computational and machine learning methodologies for proton-conducting oxides: materials discovery and fundamental understanding.","authors":"Susumu Fujii, Junji Hyodo, Kazuki Shitara, Akihide Kuwabara, Shusuke Kasamatsu, Yoshihiro Yamazaki","doi":"10.1080/14686996.2024.2416383","DOIUrl":"10.1080/14686996.2024.2416383","url":null,"abstract":"<p><p>This review presents computational and machine learning methodologies developed during a 5-year research project on proton-conducting oxides. The main goal was to develop methodologies that could assist in materials discovery or provide new insights into complex proton-conducting oxides. Through these methodologies, three new proton-conducting oxides, including both perovskite and non-perovskites, have been discovered. In terms of gaining insights, octahedral tilt/distortions and oxygen affinity are found to play a critical role in determining proton diffusivities and conductivities in doped barium zirconates. Replica exchange Monte Carlo approach has enabled to reveal realistic defect configurations, hydration behavior, and their temperature dependence in oxides. Our approach 'Materials discovery through interpretation', which integrates new insights or tendencies obtained from computations and experiments to sequential explorations of materials, has also identified perovskites that exhibit proton conductivity exceeding 0.01 S/cm and high chemical stability at 300 <math><mi> </mi> <mo>∘</mo></math> C.</p>","PeriodicalId":21588,"journal":{"name":"Science and Technology of Advanced Materials","volume":"25 1","pages":"2416383"},"PeriodicalIF":7.4,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11575695/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142676788","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":"Data-driven optimization of the <i>in silico</i> design of ionic liquids as interfacial cell culture fluids.","authors":"Jun Nakanishi, Takeshi Ueki, Sae Dieb, Hidenori Noguchi, Shota Yamamoto, Keitaro Sodeyama","doi":"10.1080/14686996.2024.2418287","DOIUrl":"10.1080/14686996.2024.2418287","url":null,"abstract":"<p><p>As an alternative to conventional plastic dishes, the interface between water-immiscible hydrophobic fluids, such as perfluorocarbons and silicones, permits cell adhesion and growth. Thus, it is expected to replace the petroleum-derived products in a sustainable society. However, most hydrophobic fluids are cytotoxic, which limits the range of mechanical and chemical cues exposed to the cells. Using a data-driven approach, this study aimed to identify non-cytotoxic ionic liquids (ILs) as fluid culture platforms to take advantage of their 'designer' nature for broadening the possible physicochemical ranges exposed to cells and their repeated use owing to their high heat stability before their biological applications. The new candidates within the readily synthesized ammonium-type ILs were identified through the active cycle of regression and a limited number of cytotoxicity tests. Structure - cytotoxicity analysis indicated that the presence of multiple long alkyl branches was critical for low cytotoxicity. Particularly, we successfully cultured human mesenchymal stem cells (hMSCs) at the trihexylethylammonium trifluoromethylsulfonylimide interface and repeated their use after solvent extraction and heat sterilization. This study identified non-cytotoxic ILs that fulfill plastics' <b>3 R</b> (<b>R</b>educe, <b>R</b>ecycle, and <b>R</b>eplace) requirements and opens new avenues for hMSC fate manipulation through mechanotransduction.</p>","PeriodicalId":21588,"journal":{"name":"Science and Technology of Advanced Materials","volume":"25 1","pages":"2418287"},"PeriodicalIF":7.4,"publicationDate":"2024-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11559030/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142627011","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":"Composition analysis of β-(In <i>_x</i> Ga_1-<i>x</i> )₂O₃ thin films coherently grown on (010) β-Ga₂O₃ via mist CVD.","authors":"Hiroyuki Nishinaka, Yuki Kajita, Shoma Hosaka, Hiroki Miyake","doi":"10.1080/14686996.2024.2414733","DOIUrl":"10.1080/14686996.2024.2414733","url":null,"abstract":"<p><p>This study investigates the compositional analysis and growth of β-(In _<i>x</i> Ga_1-<i>x</i> )₂O₃ thin films on (010) β-Ga₂O₃ substrates using mist chemical vapor deposition (CVD), including the effects of the growth temperature. We investigated the correlation between In composition and <i>b</i>-axis length in coherently grown films, vital for developing high-electron-mobility transistors and other devices based on β-(In _<i>x</i> Ga_1-<i>x</i> )₂O₃. Analytical techniques, including X-ray diffraction (XRD), reciprocal space mapping, and atomic force microscopy, were employed to evaluate crystal structure, strain relaxation, and surface morphology. The study identified a linear relationship between In composition and <i>b</i>-axis length in coherently grown films, facilitating accurate composition determination from XRD peak positions. The films demonstrated high surface flatness with root-mean-square roughness below 0.6 nm, though minor relaxation and granular features emerged at higher In compositions (<i>x</i> = 0.083) at the growth temperature of 750°C. XRD results revealed that lattice relaxation were observed at a growth temperature of 700°C despite low In composition. In contrast, at 800°C, the In composition was higher than at 750°C, and coherent growth was achieved. The surface morphology was the flattest at 750°C. These findings indicate that the growth temperature plays a crucial role in the mist CVD growth of β-(In _<i>x</i> Ga_1-<i>x</i> )₂O₃ thin films. This study offers insights into the relationship between In composition and lattice parameters in coherently grown β-(In _<i>x</i> Ga_1-<i>x</i> )₂O₃ films, as well as the effect of growth conditions, contributing to the advancement of ultra-wide bandgap semiconductor device development.</p>","PeriodicalId":21588,"journal":{"name":"Science and Technology of Advanced Materials","volume":"25 1","pages":"2414733"},"PeriodicalIF":7.4,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11523248/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142547170","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":"Supra-ceramics: a molecule-driven frontier of inorganic materials.","authors":"Kazuhiko Maeda, Teruki Motohashi, Ryo Ohtani, Kunihisa Sugimoto, Yuta Tsuji, Akihide Kuwabara, Satoshi Horike","doi":"10.1080/14686996.2024.2416384","DOIUrl":"10.1080/14686996.2024.2416384","url":null,"abstract":"<p><p>Discoveries and technological innovations over the past decade are transforming our understanding of the properties of ceramics, such as 'hard', 'brittle', and 'homogeneous'. For example, inorganic crystals containing molecular anions exhibit excellent secondary battery characteristics, and the fusion of inorganic solids and molecules results in innovative catalytic functions and physical properties. Different from the conventional ceramics such as metal oxides that are formed by monatomic cations and anions, unique properties and functions can be expected in molecular-incorporated inorganic solids, due to the asymmetric and dynamic properties brought about by the constituent molecular units. We name the molecular-incorporated inorganic materials that produce innovative properties and functions as supra-ceramics. In this article, we describe various kinds of supra-ceramics from the viewpoint of synthesis, analysis and physical properties/functions for a wide range of applications.</p>","PeriodicalId":21588,"journal":{"name":"Science and Technology of Advanced Materials","volume":"25 1","pages":"2416384"},"PeriodicalIF":7.4,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11571738/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142668986","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":"Theoretical investigations of two-dimensional intrinsic magnets derived from transition-metal borides M₃B₄ (M = Cr, Mn, and Fe).","authors":"Chunmei Ma, Shiyao Wang, Chenguang Gao, Junjie Wang","doi":"10.1080/14686996.2024.2404384","DOIUrl":"10.1080/14686996.2024.2404384","url":null,"abstract":"<p><p>Two-dimensional (2D) magnetic materials with high critical temperatures (<i>T</i> _<i>C</i> ) and robust magnetic anisotropy energies (MAE) hold significant potential for spintronic applications. However, most of 2D magnetic materials are derived from the van der Waals (vdW) layered bulks, which greatly limits the synthesis of 2D magnetic materials. Here, 2D M₃B₄ (M = Cr, Mn, and Fe; B = Boron), derived from hexagonal and orthorhombic M₃AlB₄ phases by selectively etching Al layers, was studied for its structural stability, electronic structure, and magnetic properties. By utilizing <i>ab initio</i> calculations and Monte Carlo simulations, we found that the orthorhombic Cr₃B₄ shows ferromagnetic (FM) metal and possesses an in-plane magnetic easy axis, while the remaining hexagonal and orthorhombic M₃B₄ structures exhibit antiferromagnetic (AFM) metals with a magnetic easy axis which is perpendicular to the two-dimensional plane. The critical temperatures of these 2D M₃B₄ structures are found to be above the 130 K. Notably, the ort-Mn₃B₄ possesses highest <i>T</i> _<i>C</i> (~600 K) and strongest MAE (~220 µeV/atom) among these borides-based 2D magnetic materials. Our findings reveal that the 2D M₃B₄ compounds exhibit much better resistance to deformation compared to M₂B₂ MBenes and other 2D magnetic materials. The combination of high critical temperature, robust MAE, and excellent mechanical properties makes 2D Mn₃B₄ monolayer exhibits a favorable potential for spintronic applications. Our research also sheds light on the magnetic coupling mechanism of 2D M₃B₄, providing valuable insights into its fundamental characteristics.</p>","PeriodicalId":21588,"journal":{"name":"Science and Technology of Advanced Materials","volume":"25 1","pages":"2404384"},"PeriodicalIF":7.4,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11573340/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142668987","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":"Enhancement of the thermoelectric figure of merit in the Dirac semimetal Cd₃As₂ by band-structure and -filling control.","authors":"Markus Kriener, Takashi Koretsune, Ryotaro Arita, Yoshinori Tokura, Yasujiro Taguchi","doi":"10.1080/14686996.2024.2412971","DOIUrl":"10.1080/14686996.2024.2412971","url":null,"abstract":"<p><p>Topological materials attract a considerable research interest because of their characteristic band structure giving rise to various new phenomena in quantum physics. Besides this, they are tempting from a functional materials point of view: Topological materials bear potential for an enhanced thermoelectric efficiency because they possess the required ingredients, such as intermediate carrier concentrations, large mobilities, heavy elements etc. Against this background, this work reports an enhanced thermoelectric performance of the topological Dirac semimetal Cd₃As₂ upon alloying the trivial semiconductor Zn₃As₂. This allows to gain fine-tuned control over both the band filling and the band topology in Cd_3-<i>x</i> Zn _<i>x</i> As₂. As a result, the thermoelectric figure of merit exceeds 0.5 around <math><mi>x</mi> <mo>=</mo> <mn>0.6</mn></math> and <math><mi>x</mi> <mo>=</mo> <mn>1.2</mn></math> at elevated temperatures. The former is due to an enhancement of the power factor, while the latter is a consequence of a strong suppression of the thermal conductivity. In addition, in terms of first-principle band structure calculations, the thermopower in this system is theoretically evaluated, which suggests that the topological aspects of the band structure change when traversing <math><mi>x</mi> <mo>=</mo> <mn>1.2</mn></math> .</p>","PeriodicalId":21588,"journal":{"name":"Science and Technology of Advanced Materials","volume":"25 1","pages":"2412971"},"PeriodicalIF":7.4,"publicationDate":"2024-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11639228/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142829778","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}