Journal of Materiomics最新文献_第9页

Engineering BiOBr/TpBD-COF S-scheme heterointerface via phase transformation strategy for boosted photocatalytic hydrogen generation 通过相变策略设计 BiOBr/TpBD-COF S 型异质界面，促进光催化制氢

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2024-07-26 DOI: 10.1016/j.jmat.2024.07.004

Huili Ran , Xue Liu , Jiajie Fan , Yun Yang , Lijie Zhang , Qin Guo , Bicheng Zhu , Quanlong Xu

{"title":"Engineering BiOBr/TpBD-COF S-scheme heterointerface via phase transformation strategy for boosted photocatalytic hydrogen generation","authors":"Huili Ran , Xue Liu , Jiajie Fan , Yun Yang , Lijie Zhang , Qin Guo , Bicheng Zhu , Quanlong Xu","doi":"10.1016/j.jmat.2024.07.004","DOIUrl":"10.1016/j.jmat.2024.07.004","url":null,"abstract":"<div><div>The construction of heterojunction is an effective way to promote the photoinduced charge carrier separation in spatial, thus accelerating the photocatalytic reaction. However, the regulation of interface properties, as a crucial factor in affecting the charge carrier diffusion process, still remains a significant challenge. In this work, BiOBr/TpBD-COF heterojunction was successfully constructed via a novel phase transformation strategy. Specifically, perovskite Cs3Bi2Br9 was first synthesized and then in-situ transformed into BiOBr during the preparation of TpBD-COF procedure, thus obtaining BiOBr/TpBD-COF heterojunction with favorable interface. According to the in-situ X-ray photoelectron spectroscopy (XPS) characterization and electron paramagnetic resonance (EPR) analysis, the photogenerated electrons with weak reduction power transfer from BiOBr to TpBD-COF driven by the internal electric field under irradiation, conforming to S-scheme charge transfer mode. As a result, the photogenerated electrons and holes with strong redox abilities are spatially located on TpBD-COF and BiOBr surface, respectively, endowing the strong driving force toward the water splitting reaction. The optimized 10%BiOBr/TpBD-COF displayed remarkably enhanced photocatalytic hydrogen evolution rate (16.17 mmol⋅g−1⋅h−1) in comparison with TpBD-COF (5.18 mmol⋅g−1⋅h−1). This study will provide some novel inspirations for developing efficient COF-based S-scheme heterojunction photocatalysts.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 3","pages":""},"PeriodicalIF":8.4,"publicationDate":"2024-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141848492","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Recent progress on machine learning with limited materials data: Using tools from data science and domain knowledge 利用有限材料数据进行机器学习的最新进展：使用数据科学和领域知识工具

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2024-07-26 DOI: 10.1016/j.jmat.2024.07.002

Bangtan Zong, Jinshan Li, Tinghuan Yuan, Jun Wang, Ruihao Yuan

引用次数: 0

Comprehensively improved energy storage and DC-bias properties in Bi0.5Na0.5TiO3NaNbO3 based relaxor antiferroelectric 全面改善基于 Bi0.5Na0.5TiO3-NaNbO3 的弛豫反铁电体的储能和直流偏压特性

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2024-07-25 DOI: 10.1016/j.jmat.2024.07.003

Ying Jiang , Jiaming Liu , Weichen Zhang , Xu Cheng , Kezhen hui , Yichao Zhen , Yanan Hao , Ke Bi , Limin Guo , Peiyao Zhao , Xiaohui Wang

{"title":"Comprehensively improved energy storage and DC-bias properties in Bi0.5Na0.5TiO3NaNbO3 based relaxor antiferroelectric","authors":"Ying Jiang , Jiaming Liu , Weichen Zhang , Xu Cheng , Kezhen hui , Yichao Zhen , Yanan Hao , Ke Bi , Limin Guo , Peiyao Zhao , Xiaohui Wang","doi":"10.1016/j.jmat.2024.07.003","DOIUrl":"10.1016/j.jmat.2024.07.003","url":null,"abstract":"<div><div>Dielectric pulse capacitors are of great concerns due to the fast charge/discharge rate and high-power density over traditional counterparts. However, energy-storage capacitor in power converters typically works at a large DC-biased voltage, where the energy-storge density (Wdis) and efficiency (η) will dramatically decay, thus fatally blocks its further applications. Herein, we proposed a synergistic strategy to achieve a comprehensively improved energy storage property in Bi1–xNaxTiO3-NaNbO3 based ceramics. Configuration of chemical composition optimization, A-site vacancy engineering, grain size refinement, and sample thickness reduction were designed in the ceramics. Finally, an optimum Wdis of 8.04 J/cm3 and an ultrahigh η of 85% was achieved for the 0.50 (0.95Bi0.52Na0.44TiO3-0.05SrZrO3)-0.50NaNbO3 composite under a breakdown strength of 630 kV/cm, along with a stable DC-biased capacitance retention. Additionally, a superior performance stability was affirmed in a wide temperature/frequency range (25–150 °C and 1–100 Hz, respectively). It also exhibits an impressive ability in fatigue resistance after being subjected to up to 106 cycles, which enable it to be a suitable candidate for high energy density storage devices.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 3","pages":"Article 100917"},"PeriodicalIF":8.4,"publicationDate":"2024-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141841689","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Significantly enhanced mechanical quality factor of acceptor-doped quadruple point composition in lead-free Ba(Zr,Ti)O3 ceramics 无铅 Ba(Zr,Ti)O3陶瓷中掺杂受体四点成分的机械品质因数显著提高

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2024-07-25 DOI: 10.1016/j.jmat.2024.07.001

Yang Yang , Hanbing Zhang , Guanqi Wang , Ying Li , Jiantuo Zhao , Yuanchao Ji , Xiaobing Ren

{"title":"Significantly enhanced mechanical quality factor of acceptor-doped quadruple point composition in lead-free Ba(Zr,Ti)O3 ceramics","authors":"Yang Yang , Hanbing Zhang , Guanqi Wang , Ying Li , Jiantuo Zhao , Yuanchao Ji , Xiaobing Ren","doi":"10.1016/j.jmat.2024.07.001","DOIUrl":"10.1016/j.jmat.2024.07.001","url":null,"abstract":"<div><div>High mechanical quality factor (Qm) is crucial in high-power applications of piezoelectric ceramics because it affects key performance parameters such as sensitivity, efficiency, and stability of devices. Acceptor doping has been the state-of-the-art approach to improve Qm. In the past few decades, many previous research has focused on acceptor doping at the phase boundary to achieve high-performance piezoelectric ceramics. Here, we found that compared with the acceptor-doped phase boundary compositions, the acceptor-doped quadruple point composition can achieve significantly enhanced Qm. The optimal Qm value is up to 1100, which is three times higher than the Qm (approximately 254) obtained in the acceptor-doped phase boundary composition, and also higher than the Qm obtained in the acceptor-doped single-phase region compositions. Piezoresponse force microscopy (PFM) characterization reveals that the pinning effect induced by defect dipoles is more pronounced in the acceptor-doped quadruple point composition compared with the acceptor-doped phase boundary composition, resulting in reduced domain mobility and enhanced Qm. This work provides new insights into the design of lead-free and lead-based piezoelectric materials with high mechanical quality factors.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 3","pages":"Article 100915"},"PeriodicalIF":8.4,"publicationDate":"2024-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141847525","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Nacre-mimetic alternating architecture of AgSnO2 contact: Highly-efficient synergistic enhancement of in-situ self-repairing erosion resistance and naturally evolving impact resistance Ag-SnO2接触的珍珠层模拟交替结构：高效协同增强原位自修复抗侵蚀性和自然演化抗冲击性

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2024-07-20 DOI: 10.1016/j.jmat.2024.06.009

Changhu Xu , Kai Wen , Zhe Wang , Jun Wang , Hailin Lu , Zesen Mao , Tianci Mao , Chongqing Fan , Jun Li

{"title":"Nacre-mimetic alternating architecture of AgSnO2 contact: Highly-efficient synergistic enhancement of in-situ self-repairing erosion resistance and naturally evolving impact resistance","authors":"Changhu Xu , Kai Wen , Zhe Wang , Jun Wang , Hailin Lu , Zesen Mao , Tianci Mao , Chongqing Fan , Jun Li","doi":"10.1016/j.jmat.2024.06.009","DOIUrl":"10.1016/j.jmat.2024.06.009","url":null,"abstract":"<div>Synergistically enhancing the erosion and impact resistance of contacts poses a significant challenge for cutting-edge electrical equipment. Fortunately, mollusk shells in nature have evolved effective strategies to construct microstructures with superior erosion and impact resistance. Inspired by the structure of nacre, Ag<img>SnO2 contact material with hierarchical architectures has been designed and fabricated. The mechanistic link between microstructural evolution and dynamic erosion is studied through experiments combined with Computational Fluid Dynamics (CFD) and Finite Element Method (FEM) simulations. Results show that the reconstructed SnO2 skeleton endowed with a highly continuous and anisotropic ‘flowering'-like structure forms a continuous interpenetrating network with Ag, optimizing the conductive pathways on the molten pool surface. Additionally, the Ag-rich regions in the deeper layers on both sides of the molten pool offers a stable ‘nutrient-supply’ for the continuous ‘flowering’ reconstruction of the skeleton, exhibiting excellent in-situ self-repairing erosion resistance. Benefiting from this synergistic strategy, this skeleton is reconstructed based on its natural structure, which further disperses the stress and deformation concentration while inhibiting interfacial debonding, thereby reducing the formation of cracks and significantly enhancing the impact resistance. This work is expected to breakthrough erosion and impact resistance in extreme condition electrical contact materials through biomimetic microstructure design.</div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 1","pages":"Article 100914"},"PeriodicalIF":8.4,"publicationDate":"2024-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2352847824001539/pdfft?md5=a9f3f7b77387fea340e0fd458fe17baa&pid=1-s2.0-S2352847824001539-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141838871","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Ferroelectric-enhanced batteries for rapid charging and improved long-term performance 铁电增强电池可实现快速充电并提高长期性能

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2024-07-14 DOI: 10.1016/j.jmat.2024.05.013

Qingping Wang , Zane A. Grady , Chris R. Bowen , James I. Roscow

{"title":"Ferroelectric-enhanced batteries for rapid charging and improved long-term performance","authors":"Qingping Wang , Zane A. Grady , Chris R. Bowen , James I. Roscow","doi":"10.1016/j.jmat.2024.05.013","DOIUrl":"10.1016/j.jmat.2024.05.013","url":null,"abstract":"<div><div>Ferroelectric materials with large spontaneous polarization and high permittivity are emerging as potential candidates to enhance the performance of lithium-ion, sodium-ion, and solid-state batteries. This review provides an overview of the application of ferroelectric materials to batteries, with an emphasis on the working mechanisms by which they can enhance charging, cycling capabilities and stability. Reported mechanisms of ferroelectric-enhanced battery performance include space charge layer modulation to increase ionic conductivity within electrolytes or reduce interfacial resistance between electrode and electrolyte, improved rate kinetics by promoting reactions within the anode or cathode, improved battery stability, and the mitigation of polysulfide shuttling effects in lithium-sulfur batteries. Improving ionic conductivity is a recurring theme that can facilitate homogeneous plating of lithium or sodium at the anode to reduce and avoid dendrite growth, thereby extending battery lifetime and cycling stability, whilst enhancing charge and discharge rates. Inorganic ferroelectric additives to porous separators and solid electrolytes can also provide secondary benefits in terms of mechanical properties to resist dendrite penetration and mitigate against battery failure. Improvements in characterization techniques are suggested to aid in separating the benefits that arise from ferroelectricity from those attributable to competing mechanisms. Future challenges and perspectives of ferroelectric-enhanced batteries are discussed.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 3","pages":"Article 100912"},"PeriodicalIF":8.4,"publicationDate":"2024-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141699787","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Harnessing the power of temperature gradient-enhanced pyroelectricity: Self-powered temperature/light detection in Ce-doped HfO2 ferroelectric films with downward spontaneous polarization 利用温度梯度增强热释电的力量：具有向下自发极化的掺铈 HfO2 铁电薄膜中的自供电温度/光探测功能

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2024-07-14 DOI: 10.1016/j.jmat.2024.05.012

Jie Peng , Jie Jiang , Shuoguo Yuan , Pengfei Hou , Jinbin Wang

{"title":"Harnessing the power of temperature gradient-enhanced pyroelectricity: Self-powered temperature/light detection in Ce-doped HfO2 ferroelectric films with downward spontaneous polarization","authors":"Jie Peng , Jie Jiang , Shuoguo Yuan , Pengfei Hou , Jinbin Wang","doi":"10.1016/j.jmat.2024.05.012","DOIUrl":"10.1016/j.jmat.2024.05.012","url":null,"abstract":"<div><div>Ferroelectric materials are ideal for self-powered sensors in Internet of Things (IoT) and high-precision detection systems due to their excellent polarization properties. Compatibility with miniaturization, high-density systems, and complementary metal oxide semiconductor (CMOS) processes is crucial for their widespread adoption. HfO2-based ferroelectric films show potential in self-powered pyroelectric sensors as their thinness enables effective temperature and light detection. However, the disordered ferroelectric domain distribution limits their pyroelectric performance and hampers the development of highly integrated self-powered pyroelectric devices. This report investigates the temperature and light detection capabilities of Ce-doped HfO2 ferroelectric films, which exhibit as-grown spontaneous polarization in the downward direction, making them a promising option for self-powered pyroelectric sensors. The findings provide robust evidence that the introduction of a temperature gradient significantly enhances pyroelectricity. In addition, their applications in the detection of hot/cold wind and breathing have been proved. Notably, the 30 nm thick Ce-doped HfO2 ferroelectric film has a high pyroelectric coefficient of about 894.7 μC·m−2·K−1 and enables high-precision detection of changes in temperature of 0.1 K. This study highlights the potential application of HfO2-based ferroelectric films in self-powered sensors with temperature and light detection capabilities, making them a promising candidate for future IoT-based systems and high-precision detection systems.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 3","pages":"Article 100911"},"PeriodicalIF":8.4,"publicationDate":"2024-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141690517","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Band engineering and phonon softening enable the achievement of significant enhancement in the thermoelectric performance of EuMg2Sb2 by Zn doping 通过掺杂锌实现带工程和声子软化，从而显著提高 EuMg2Sb2 的热电性能

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2024-07-14 DOI: 10.1016/j.jmat.2024.06.007

Qingzhi Song , Linyu Bai , Xi Gao , Lei Wei , Xian Zhao , Yanlu Li

{"title":"Band engineering and phonon softening enable the achievement of significant enhancement in the thermoelectric performance of EuMg2Sb2 by Zn doping","authors":"Qingzhi Song , Linyu Bai , Xi Gao , Lei Wei , Xian Zhao , Yanlu Li","doi":"10.1016/j.jmat.2024.06.007","DOIUrl":"10.1016/j.jmat.2024.06.007","url":null,"abstract":"<div><div>The Zintl compound EuMg2Sb2 is a promising thermoelectric material due to its inherently low lattice thermal conductivity and tunable electronic and thermal properties related to its multi-component nature. However, the large difference in electronegativity between Mg and Sb results in poor electronic transport properties, reducing its thermoelectric conversion efficiency and limiting its practical application. Thus, this study investigates a doping modification strategy for enhancing the thermoelectric performance of EuMg2Sb2 and the microscopic mechanism using the first-principle calculations combined with the Boltzmann transport theory. Indeed, the larger energy separation at the valence band maximum is the key factor affecting the electronic transport properties of EuMg2Sb2. The results demonstrate that Zn doping at the Mg site effectively increases the thermoelectric performance by promoting the valence band convergence owing to the close electronegativity to Sb and softening the phonon thus largely suppressing the lattice thermal conductivity. By optimizing the Zn doping concentration, the highest figure of merit (zT) value is significantly increased to 2.24 (2.66) in the x (z) direction at 800 K. The results suggest that the proposed modulation strategy and effect are of great significance for improving the thermoelectric performance of Zintl materials.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 3","pages":"Article 100910"},"PeriodicalIF":8.4,"publicationDate":"2024-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141702791","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Compositional design of compounds with elements not in training data using supervised learning 利用监督学习对含有非训练数据元素的化合物进行成分设计

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2024-07-14 DOI: 10.1016/j.jmat.2024.06.008

Jingjin He , Ruowei Yin , Changxin Wang , Chuanbao Liu , Dezhen Xue , Yanjing Su , Lijie Qiao , Turab Lookman , Yang Bai

{"title":"Compositional design of compounds with elements not in training data using supervised learning","authors":"Jingjin He , Ruowei Yin , Changxin Wang , Chuanbao Liu , Dezhen Xue , Yanjing Su , Lijie Qiao , Turab Lookman , Yang Bai","doi":"10.1016/j.jmat.2024.06.008","DOIUrl":"10.1016/j.jmat.2024.06.008","url":null,"abstract":"<div><div>An issue of current interest in the use of machine learning models to predict compositions of materials is their reliability in predicting outcomes with elements not included in the training data. We show that the phase diagram of the ceramic (Ba1−x−yCaxSry)(Ti1−u−v−wZruSnvHfw)O3 can be accurately predicted if the feature values of unknown elements do not exceed the range of values for existing elements in the training data. In particular, we employ physical features as descriptors and compositions as weights to show that by excluding an element, such as Zr, Sn or Hf from the training set and treating it as an unknown element, the machine learning model accurately predicts the property only if the feature values of the unknown element does not exceed the range of values of existing elements in the training set. By adding a small amount of data for the unknown element restores the prediction accuracy. We demonstrate this for BaTiO3 ceramics doped with rare earth elements where the prediction accuracy is restored if the physical feature space is suitably enlarged with training data. The prediction error increases with the Euclidean distance of the testing sample relative to the nearest training sample in the physical feature space. Our work provides an effective strategy for extending machine learning models for material compositions beyond the scope of available data.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 3","pages":"Article 100913"},"PeriodicalIF":8.4,"publicationDate":"2024-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141706871","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Significant phonon localization and suppressed transport in silicon-doped gallium oxide: A study using a unified neural network interatomic potential 硅掺杂氧化镓中显著的声子局域化和传输抑制：使用统一神经网络原子间势的研究

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2024-07-09 DOI: 10.1016/j.jmat.2024.06.006

Jing Wu , Hao Zhang , Junjie Zhang , Xingzhi Liu , Guangzhao Qin , Te-Huan Liu , Ronggui Yang

{"title":"Significant phonon localization and suppressed transport in silicon-doped gallium oxide: A study using a unified neural network interatomic potential","authors":"Jing Wu , Hao Zhang , Junjie Zhang , Xingzhi Liu , Guangzhao Qin , Te-Huan Liu , Ronggui Yang","doi":"10.1016/j.jmat.2024.06.006","DOIUrl":"10.1016/j.jmat.2024.06.006","url":null,"abstract":"<div><div>Monoclinic gallium oxide (β-Ga2O3) is a fourth-generation semiconductor with great application potential in high-power microelectronics. Recent studies indicate that the electrical conductivity of β-Ga₂O₃ can be substantially enhanced through silicon (Si) doping. However, the effects on thermal transport, especially by considering the practical nanostructures within the crystal, have not yet been explored. To address this gap, we have developed a unified neural network potential for investigating the unexplored phonon transport of the β-(SixGa1–x)2O3 with varying doping levels. Our atomistic simulations showed that compared to intrinsic β-Ga2O3, the room-temperature thermal conductivities respectively decreased by 36.5%, 33.5%, and 38.8% along the a, b, and c axes in β-SiGa511O768, and by 79.6%, 74.9%, and 77.8% in β-SiGa7O12. The significant degradation in phonon transport is attributed to increased lattice anharmonicity, reduced sound velocity, and most importantly, induced phonon localization due to Si substitutions. A quantitative analysis reveals that the localization primarily occurs in phonons with frequencies exceeding 2.5 THz. The vibration is confined to a region around the Si atom, extending only to its second-nearest neighbors.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 3","pages":"Article 100909"},"PeriodicalIF":8.4,"publicationDate":"2024-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141697739","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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