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学者姓名：萨百晟
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本研究中，提出了一种小分子空穴传输层材料(SM-HTMs)的设计流程与研究范式，旨在加速高性能SM-HTMs的发现与应用。开发了一种定制化的分子拼接算法(MSA)，生成了包含 20 万种中间分子的样本空间，并最终构建了一个包含超过 7000种潜在SM-HTM候选分子的综合数据库。结合MSA、密度泛函理论计算和高通量筛选，最终筛选出 6 种具有应用前景的空穴传输层候选材料。
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| GB/T 7714 | 萨百晟 . 高性能小分子空穴传输材料的分子拼接、高通量筛选和机器学习加速发现 [C] //第三届全国太阳能电池材料与器件发展研讨会论文集 . 2025 : 183-184 . |
| MLA | 萨百晟 . "高性能小分子空穴传输材料的分子拼接、高通量筛选和机器学习加速发现" 第三届全国太阳能电池材料与器件发展研讨会论文集 . (2025) : 183-184 . |
| APA | 萨百晟 . 高性能小分子空穴传输材料的分子拼接、高通量筛选和机器学习加速发现 第三届全国太阳能电池材料与器件发展研讨会论文集 . (2025) : 183-184 . |
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Delicate design high-efficiency sulfur electrocatalysts is crucial for suppressing the shuttle effect of soluble lithium polysulfides (LiPSs) and improving the electrochemical performance in lithium-sulfur (Li-S) electrochemistry. Herein, a self-supported hierarchical NiCo2Se4@Ni0.85Se/MoSe2 electrocatalyst with abundant heterointerfaces and anion vacancies that directly grows on carbon cloth is elaborately designed to accelerate the sulfur redox reaction kinetics effectively. Noteworthy, the abundant heterointerfaces coupling with anion vacancies greatly facilitate the electron transfer, strengthen the chemical adsorption, provide sufficient active sites, and enhance the catalytic activity. Additionally, the hierarchical hollow arrayed architecture can guide the Li2S deposition, relieve the volume expansion, and maintain the structural stability. Consequently, the Li-S batteries with CC@NiCo2Se4@Ni0.85Se/MoSe2 exhibit exceptional electrochemical performance and high sulfur utilization even under high sulfur loading. More importantly, the pouch cells are fabricated to demonstrate the potential for practical applications. Furthermore, the integration of experimental and computational studies confirms that the Ni0.85Se/MoSe2 heterostructure possesses stronger chemical adsorption and reduced energy barrier for LiPSs conversion than MoSe2. Interestingly, it is also discovered that the incorporation of Ni0.85Se promotes the in situ lithium ions intercalation in MoSe2, which is conductive to further performance enhancement. This study provides new inspiration for the hierarchical engineering of electrocatalysts toward high-performance Li-S batteries. © 2025 Wiley-VCH GmbH.
Keyword ：
catalytic activity catalytic activity heterostructures heterostructures hierarchical arrayed architecture hierarchical arrayed architecture lithium-sulfur batteries lithium-sulfur batteries sulfur host sulfur host
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| GB/T 7714 | Yin, Y. , Chen, Y. , Xie, R. et al. Engineering of a Hierarchical Arrayed Architecture with Abundant Heterointerfaces and Anion Vacancies for Kinetically Boosted Lithium-Sulfur Batteries [J]. | Advanced Functional Materials , 2025 . |
| MLA | Yin, Y. et al. "Engineering of a Hierarchical Arrayed Architecture with Abundant Heterointerfaces and Anion Vacancies for Kinetically Boosted Lithium-Sulfur Batteries" . | Advanced Functional Materials (2025) . |
| APA | Yin, Y. , Chen, Y. , Xie, R. , Chen, Q. , Cai, D. , Zhang, C. et al. Engineering of a Hierarchical Arrayed Architecture with Abundant Heterointerfaces and Anion Vacancies for Kinetically Boosted Lithium-Sulfur Batteries . | Advanced Functional Materials , 2025 . |
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Thermal stability of thermoelectric devices plays a pivotal role in their practical applications. Chemical reaction/diffusion between thermoelectric materials and electrodes is one of the primary factors contributing to the degradation/failure of device performance at elevated temperatures. Introducing barrier layers to impede the behavior of chemical reactions has emerged as an effective approach for averting the failure of these devices. In this work, the FeSi is revealed to be a potent material of barrier layer in high-performance Mg2Si0.3Sn0.7 thermoelectric material based on the considerations of interfacial reaction energy and sinterability. The well-established bond in Mg2Si0.3Sn0.7/FeSi joint results in a low contact resistivity of -20 mU.cm2 and a conversion efficient of -6.5% for the Mg2Si0.3Sn0.7 single-leg device is achieved at a temperature difference of -290 K. Long-term measurements of the device at a hotside temperature of 600 K reveal that the performance remains nearly invariable as time further increases, which suggests that the FeSi layer retards the chemical reaction/diffusion. (c) 2025 The Authors. Published by Elsevier B.V. on behalf of The Chinese Ceramic Society. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
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| GB/T 7714 | Hu, Shanshan , Huang, Chen , Li, Changyuan et al. Thermal stability of FeSi as barrier layer in high-performance Mg2Si0.3Sn0.7 thermoelectric device [J]. | JOURNAL OF MATERIOMICS , 2025 , 11 (5) . |
| MLA | Hu, Shanshan et al. "Thermal stability of FeSi as barrier layer in high-performance Mg2Si0.3Sn0.7 thermoelectric device" . | JOURNAL OF MATERIOMICS 11 . 5 (2025) . |
| APA | Hu, Shanshan , Huang, Chen , Li, Changyuan , Yang, Long , Chen, Zhiwei , Sa, Baisheng et al. Thermal stability of FeSi as barrier layer in high-performance Mg2Si0.3Sn0.7 thermoelectric device . | JOURNAL OF MATERIOMICS , 2025 , 11 (5) . |
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Metallic 1T Molybdenum disulfide (1T-MoS2) exhibits enhanced full spectral light absorption and prominent electrical conductivity, making it ideal for photothermal applications in conjunction with Ti3C2TX MXene. Despite the challenges in increasing the 1T-MoS2 proportion within MoS2/Ti3C2TX heterostructures and the incomplete understanding of the mechanisms governing their formation and properties, herein, a combined theoretical and experimental framework has been established, suggesting that the metallic characteristics of Ti3C2TX and 1T-MoS2 could significantly improve photothermal performance through strong interlayer interactions and efficient electron transport. The hierarchical MoS2/Ti3C2TX heterostructure has been fabricated through a one-step hydrothermal synthesis method with enhanced 1T-MoS2 proportion, which achieves multilayered wrinkled architecture resulting from the in-situ growth of MoS2 on Ti3C2TX nanosheets. Notably, a remarkable peak photoheating temperature of 107 degrees C under an 808 nm laser with an intensity of 0.5 Wcm-2 is realized, demonstrating its exceptional photothermal conversion capability. By incorporated into a polyvinylidene difluoride membrane, the MoS2/Ti3C2TX heterostructure functions as an efficient self floating solar-driven steam generator, reaching an evaporation rate of 1.79 kgm-2h-1 and an evaporation efficiency of 96.4% under one solar irradiance. This study proposes a versatile strategy for the MoS2/Ti3C2TX heterostructure, offering the potential for sustainable solar-driven vapor generation technologies.
Keyword ：
Heterostructure Heterostructure Molybdenum disulfide Molybdenum disulfide MXene MXene Photothermal conversion Photothermal conversion Solar-driven vapor generation Solar-driven vapor generation
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| GB/T 7714 | Rong, Kun , Wen, Cuilian , Wen, Jiansen et al. Hierarchical MoS2/Ti3C2TX heterostructure with excellent photothermal conversion performance for solar-driven vapor generation [J]. | ACTA PHYSICO-CHIMICA SINICA , 2025 , 41 (6) . |
| MLA | Rong, Kun et al. "Hierarchical MoS2/Ti3C2TX heterostructure with excellent photothermal conversion performance for solar-driven vapor generation" . | ACTA PHYSICO-CHIMICA SINICA 41 . 6 (2025) . |
| APA | Rong, Kun , Wen, Cuilian , Wen, Jiansen , Li, Xiong , Liao, Qiugang , Yan, Siqing et al. Hierarchical MoS2/Ti3C2TX heterostructure with excellent photothermal conversion performance for solar-driven vapor generation . | ACTA PHYSICO-CHIMICA SINICA , 2025 , 41 (6) . |
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Two-dimensional (2D) group III-IV-VI semiconductors show great potential for application in energy conversion fields. Herein, using density functional theory (DFT) calculations in conjunction with nonadiabatic molecular dynamics (NAMD) simulations and the nonequilibrium Green's function (NEGF) method, the photovoltaic performance of MGeSe (M = Ga and In) monolayers is systematically investigated. The MGeSe monolayers exhibit direct band gap semiconductor characteristics with strong optical absorption in the visible light region. Notably, the exciton binding energies and carrier lifetimes of GaGeSe (InGeSe) are 0.49 eV (0.50 eV) and 0.20 ns (2.82 ns), respectively, indicating efficient exciton dissociation and charge transport. Moreover, the maximum photocurrent and photoresponsivity of InGeSe reach 19.4 A/m2 and 0.39 A/W, highlighting its potential for high-efficiency photovoltaic applications. These findings provide valuable insights into the photovoltaic behavior of MGeSe monolayers and offer theoretical guidance for the design of next-generation 2D photovoltaic materials.
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| GB/T 7714 | Xiong, Rui , Zeng, Fanghua , Cui, Zhou et al. Two-Dimensional MGeSe: Promising Photovoltaic Materials with Long Carrier Lifetime and High Photocurrent [J]. | JOURNAL OF PHYSICAL CHEMISTRY LETTERS , 2025 , 16 (35) : 9070-9077 . |
| MLA | Xiong, Rui et al. "Two-Dimensional MGeSe: Promising Photovoltaic Materials with Long Carrier Lifetime and High Photocurrent" . | JOURNAL OF PHYSICAL CHEMISTRY LETTERS 16 . 35 (2025) : 9070-9077 . |
| APA | Xiong, Rui , Zeng, Fanghua , Cui, Zhou , Wen, Cuilian , Sa, Baisheng , Yang, Can . Two-Dimensional MGeSe: Promising Photovoltaic Materials with Long Carrier Lifetime and High Photocurrent . | JOURNAL OF PHYSICAL CHEMISTRY LETTERS , 2025 , 16 (35) , 9070-9077 . |
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| GB/T 7714 | Chen, Rong , Weng, Liangji , Zhang, Chubo et al. "The influence of site preference on the elastic properties of FCC_CoCrFeNi multi-principal element alloy" (vol 965, 171426, 2023) [J]. | JOURNAL OF ALLOYS AND COMPOUNDS , 2025 , 1012 . |
| MLA | Chen, Rong et al. ""The influence of site preference on the elastic properties of FCC_CoCrFeNi multi-principal element alloy" (vol 965, 171426, 2023)" . | JOURNAL OF ALLOYS AND COMPOUNDS 1012 (2025) . |
| APA | Chen, Rong , Weng, Liangji , Zhang, Chubo , Zhao, Panhong , Su, Longju , Xie, Tianliang et al. "The influence of site preference on the elastic properties of FCC_CoCrFeNi multi-principal element alloy" (vol 965, 171426, 2023) . | JOURNAL OF ALLOYS AND COMPOUNDS , 2025 , 1012 . |
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As the most representative and widely utilized hole transport material (HTM), spiro-OMeTAD encounters challenges including limited hole mobility, high production costs, and demanding synthesis conditions. These issues have a notable impact on the overall performance of perovskite solar cells (PSCs) based on spiro-OMeTAD and hinder its large-scale commercial application. Consequently, there exists a strong demand for high-throughput computational design of novel small-molecule HTMs (SM-HTMs) that are cost-effective, easy to synthesize, and offer excellent performance. In this study, a systematic and iterative design and development process for SM HTMs is proposed, aiming to accelerate the discovery and application of high-performance SM-HTMs. A custom-developed molecular splicing algorithm (MSA) generated a sample space of 200,000 intermediate molecules, culminating in the creation of a comprehensive database of over 7,000 potential SM-HTM candidates. In total, six promising HTM candidates were identified through MSA, density functional theory calculations and high-throughput screening. Furthermore, three machine learning algorithms, namely random forest, gradient boosting decision tree, and extreme gradient boosting (XGBoost), were employed to construct predictive models for key material properties, including hole reorganization energy, solvation free energy, maximum absorption wavelength, and hydrophobicity. Among these, the XGBoost-based model demonstrated the best overall performance. The MSA methodology combining comprehensive SM-HTM database and performance prediction models, as introduced in this study, offers a powerful and universal toolkit for the design and optimization of next-generation SM-HTMs, thereby paving the way for future advancements of PSCs.
Keyword ：
density functional theory density functional theory high-throughput computational screening high-throughput computational screening machine learning machine learning molecular splicing molecular splicing Perovskite solar cell Perovskite solar cell small-molecule hole transport materials small-molecule hole transport materials
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| GB/T 7714 | Wen, Jiansen , Yang, Shuwen , Jiang, Linqin et al. Accelerated discovery of high-performance small-molecule hole transport materials via molecular splicing, high-throughput screening, and machine learning [J]. | JOURNAL OF MATERIALS INFORMATICS , 2025 , 5 (3) . |
| MLA | Wen, Jiansen et al. "Accelerated discovery of high-performance small-molecule hole transport materials via molecular splicing, high-throughput screening, and machine learning" . | JOURNAL OF MATERIALS INFORMATICS 5 . 3 (2025) . |
| APA | Wen, Jiansen , Yang, Shuwen , Jiang, Linqin , Shi, Yudong , Huang, Zhihan , Li, Ping et al. Accelerated discovery of high-performance small-molecule hole transport materials via molecular splicing, high-throughput screening, and machine learning . | JOURNAL OF MATERIALS INFORMATICS , 2025 , 5 (3) . |
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Maneuvering precise and tunable charge transportation has remained the core issue of photocatalysis, but meets with limited success owing to the ultra-fast charge recombination rate, scarcity of applicable co-catalysts, and difficulty in customizing spatially separated carrier transport pathways. Although co-catalyst engineering affords a convenient strategy to dominate spatial charge migration to the ideal active sites, the conventional co-catalyst modification strategy fails to exquisitely mediate the interface between co-catalyst and semiconductor matrix, along with tedious synthesis procedures. Herein, an insulating polyelectrolyte (NCP), poly(diallyldimethylammonium chloride), is uniformly and seamlessly coated on the transition metal chalcogenides (TMCs) substrates via a facile electrostatic self-assembly approach and strategically serves as the highly efficient catalytic active sites for stimulating multifarious photoredox catalysis, including selective organic transformation and CO2 reduction. The crucial roles of such NCP are unambiguously unraveled via comprehensive experimental and theoretical investigations, which include increasing reactant adsorption, providing active sites, and most importantly, boosting interfacial charge transfer rate. The electron-withdrawing capability of NCP fosters the effective charge separation over TMCs, leading to the concomitantly improved and stable photocatalytic activities toward aromatic nitro compounds reduction and CO2-to-syngas conversion under visible light. Our work could strengthen our fundamental understanding of the generic unanticipated charge transport characteristics of insulating polymers for solar energy conversion. © 2025 The Author(s). Advanced Science published by Wiley-VCH GmbH.
Keyword ：
charge transfer charge transfer non-conjugated polymer non-conjugated polymer photocatalytic CO2 reduction photocatalytic CO2 reduction polyelectrolyte polyelectrolyte selective organic transformation selective organic transformation
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| GB/T 7714 | Mo, Q.-L. , Xiong, R. , Ning, B.-Y. et al. Maneuvering Charge Transport via Insulating Polymer Interface for Steering Photoredox Catalysis [J]. | Advanced Science , 2025 . |
| MLA | Mo, Q.-L. et al. "Maneuvering Charge Transport via Insulating Polymer Interface for Steering Photoredox Catalysis" . | Advanced Science (2025) . |
| APA | Mo, Q.-L. , Xiong, R. , Ning, B.-Y. , Su, P. , Chen, Q. , Dong, J.-H. et al. Maneuvering Charge Transport via Insulating Polymer Interface for Steering Photoredox Catalysis . | Advanced Science , 2025 . |
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Energy storage high-entropy ceramics are famous for their ultrahigh power density and ultrafast discharge rate. However, achieving a synchronous combination of high energy density and efficiency along with intelligent temperature-monitorable function remains a significant challenge. Here, based on high-entropy strategy and phase field simulation, the polarization response of domains in Bi0.5Na0.5TiO3-based ceramics is optimized by constructing a concomitant nanostructure of defect dipole polarization and a polymorphic relaxor phase. The optimal ceramic possesses a high recyclable energy storage density (11.23 J cm-3) and a high energy storage efficiency (90.87%) at 670 kV cm-1. Furthermore, real-time temperature sensing is explored based on abnormal fluorescent negative thermal expansion, highlighting the application of intelligent cardiac defibrillation pulse capacitors. This study develops an effective strategy for enhancing the overall energy storage performance of ferroelectric ceramics to overcome the problems of insufficient energy supply and thermal runaway in traditional counterparts.
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| GB/T 7714 | Zeng, Xiangfu , Lin, Jinfeng , Dong, Gaolei et al. Polymorphic relaxor phase and defect dipole polarization co-reinforced capacitor energy storage in temperature-monitorable high-entropy ferroelectrics [J]. | NATURE COMMUNICATIONS , 2025 , 16 (1) . |
| MLA | Zeng, Xiangfu et al. "Polymorphic relaxor phase and defect dipole polarization co-reinforced capacitor energy storage in temperature-monitorable high-entropy ferroelectrics" . | NATURE COMMUNICATIONS 16 . 1 (2025) . |
| APA | Zeng, Xiangfu , Lin, Jinfeng , Dong, Gaolei , Shen, Jie , Tang, Luomeng , Lin, Qifa et al. Polymorphic relaxor phase and defect dipole polarization co-reinforced capacitor energy storage in temperature-monitorable high-entropy ferroelectrics . | NATURE COMMUNICATIONS , 2025 , 16 (1) . |
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Li-rich Mn-based cathode materials (LRM) have received great attention owing to their high capacity and low cost. However, the mismatch between the widely used carbonate electrolyte and the LRM cathode and lithium metal anode causes a series of problems, such as electrolyte continuous oxidation, cathode structure degradation, and Li dendritic growth. Herein, inorganic oxide B2O3 is introduced as a dual-functional high-voltage electrolyte additive to construct stable cathode electrolyte interphase and solid electrolyte interphase for Li||LRM batteries. The modified interface derived from the additive can induce dendrite-free Li deposition, stabilize cathode structure, and inhibit transition metal dissolution. Moreover, the adverse side reactions are mitigated, thus enhancing Li+ transport rate and reducing interface impedance. With the addition of B2O3 into the carbonate electrolyte, the Li||LRM battery exhibits an enhanced discharge capacity of 221 mAh g(-1) after 200 cycles, equaling a capacity retention of 92.1%. When the upper cut-off voltage is increased to 5 V, a superior capacity retention of > 85% can still be achieved after 150 cycles at 1 C. In addition, the low cost of B2O3 benefits for commercial application. This work offers new guidance for the research of low-cost, high-voltage dual-functional additives for advanced lithium metal batteries.
Keyword ：
carbonate electrolyte carbonate electrolyte cathode electrolyte interphase cathode electrolyte interphase dual-functional additive dual-functional additive Li-rich Mn-based cathode Li-rich Mn-based cathode solid electrolyte interphase solid electrolyte interphase
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| GB/T 7714 | Zhou, Dongwei , Gao, Guiyang , Yang, Zhanlin et al. A low-cost inorganic oxide as dual-functional electrolyte additive towards long cycling Li-rich Mn-based cathode materials [J]. | ENERGY MATERIALS , 2025 , 5 (6) . |
| MLA | Zhou, Dongwei et al. "A low-cost inorganic oxide as dual-functional electrolyte additive towards long cycling Li-rich Mn-based cathode materials" . | ENERGY MATERIALS 5 . 6 (2025) . |
| APA | Zhou, Dongwei , Gao, Guiyang , Yang, Zhanlin , Guo, Weibin , Lin, Liang , Zhang, Yinggan et al. A low-cost inorganic oxide as dual-functional electrolyte additive towards long cycling Li-rich Mn-based cathode materials . | ENERGY MATERIALS , 2025 , 5 (6) . |
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