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Efficient alkaline hydrogen evolution in water/seawater over VC-VO heterostructure with optimized electronic structure and hydrogen adsorption

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Nano materials Science 2025年

作者： Yujin Huang Zhijie Chen Xinyi Cai Shunyan Ning Xijun Liu Bing-Jie Ni Jinliang Zhu School of Resources Environment and Materials Guangxi Key Laboratory of Processing for Non-ferrous Metals and Featured Materials State Key Laboratory of Featured Metal Materials and Life-cycle Safety for Composite Structures Guangxi University Nanning 530004 PR China School of Nuclear Science and Technology Key Laboratory of Advanced Nuclear Energy Design and Safety Ministry of Education University of South China Hengyang 421001 PR China UNSW Water Research Centre School of Civil and Environmental Engineering The University of New South Wales Sydney 2052 Australia

Efficient and durable non-precious catalysts for the alkaline hydrogen evolution reaction (HER) is crucial for the scalable implementation of (sea) water electrolysis, remaining a significant challenge. In this study, we introduce a novel interfacial engineering approach to design a high-performance VC-VO supported on a porous carbon framework. The unique synergy between vanadium carbide (VC) and vanadium oxide (VO) at the interface significantly enhances electron transfer, improving the overall HER catalytic performance. In both alkaline water and seawater solutions, the VC-VO/C heterostructure demonstrates excellent HER activity, requiring low overpotentials of 75 mV and 100 mV respectively, at the current density of 10 mA cm −2 , along with outstanding long-term stability of 100 h and 275 h, respectively. In addition, the VC-VO/C || RuO 2 system exhibits high activity and long-term stability for alkaline water and seawater electrolysis. Density functional theory (DFT) calculations further reveal that the superior performance of VC-VO/C is driven by its optimized electronic properties and hydrogen adsorption behavior, facilitating efficient HER kinetics. This work highlights the potential of VC-VO/C as a cost-effective catalyst for large-scale (sea) water electrolysis, offering a promising route toward sustainable green hydrogen production.

关键词： Vanadium carbide Vanadium oxide Hydrogen evolution Seawater electrolysis

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A Blinking Mesoporous TiO2−x Composed of Nanosized Anatase with Unusually Long-Lived Trapped Charge Carriers

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Angewandte Chemie 2020年第35期132卷 15110-15117页

作者： Zhang T. Low J. Yu J. Tyryshkin A.M. Mikmeková E. Asefa T. Department of Chemical and Biochemical Engineering Rutgers The State University of New Jersey 98 Brett Road Piscataway NJ 08854 United States State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology 122 Luoshi Road Wuhan Hubei 430070 China Department of Chemistry and Chemical Biology Rutgers The State University of New Jersey 610 Taylor Road Piscataway NJ 08854 United States Institute of Scientific Instruments of the ASCR Czech Academy of Sciences Královopolská 147 Brno 612 64 Czech Republic

A mesoporous TiO2−x material comprised of small, crystalline, vacancy-rich anatase nanoparticles (NPs) shows unique optical, thermal, and electronic properties. It is synthesized using polymer-derived mesoporous carbon (PDMC) as a template. The PDMC pores serve as physical barriers during the condensation and pyrolysis of a titania precursor, preventing the titania NPs from growing beyond 10 nm in size. Unlike most titania nanomaterials, during pyrolysis the NPs undergo no transition from the anatase to rutile phase and they become catalytically active reduced TiO2−x. When exposed to a slow electron beam, the NPs exhibit a charge/discharge behavior, lighting up and fading away for an average period of 15 s for an extended period of time. The NPs also show a 50 nm red-shift in their UV/Vis absorption and long-lived charge carriers (electrons and holes) at room temperature in the dark, even long after UV irradiation. The NPs as photocatalysts show a good activity for CO2 reduction. © 2020 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim

关键词： blinking nanoparticles carbon dioxide reduction long-lived charge carriers photocatalytic energy conversions titanium dioxide

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Synthesis of Ti(C, N, O) from TiO2 by CH4-H2-N2 Gas Mixture at Low Temperature

Research Square

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Research Square 2021年

作者： Fan, Gangqiang Hou, Youling Huang, Dejun Dang, Jie Zhang, Run Xiang, Junyi Lv, Xuewei Ding, Xiaoming College of Materials Science and Engineering Chongqing University Chongqing400044 China State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals Lanzhou University of Technology Lanzhou730050 China Chongqing Key Laboratory of Vanadium-Titanium Metallurgy and New Materials Chongqing University Chongqing400044 China Shanghai200233 China High speed Train Material Research Institute Co. LTD Qingdao266109 China

Titanium carbides, oxides, nitrides and carbonitrides possess many special and excellent properties. But the high production cost caused by the traditional carbothermic reduction process severely limits the wide applications. In this study, a novel synthesis process has been proposed by reducing and carbonitriding TiO2 with CH4-H2-N2 gas mixture at low temperatures. The synthesis of Ti(C, N, O), reaction mechanism and the products composition have been investigated. Thermodynamic analysis indicated that TiO2 could be ultimately reduced and carbonitrided to Ti(C, N, O) by CH4-H2-N2 gas mixture. Based on the predictions of thermodynamics, the effects of reduction time, temperature, and gas composition have been studied experimentally. The obtained results indicated that increasing reduction temperature and introduction of N2 are beneficial to the synthesis of Ti(C, N, O). Finally, the optimum reaction conditions have been obtained. The density functional theory (DFT) results further demonstrated the reaction mechanism. This work provides a new approach to prepare metallic carbonitrides from their oxides. © 2021, CC BY.

关键词： Titanium dioxide

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Progress of LiMnyFe1−yPO4Cathode materials: From Mechanisms, Defects, Modification Methods to Applications

Carbon Neutralization

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Carbon Neutralization 2025年第3期4卷

作者： Hui Li Xinli Xiao Jiliang Wu Xianyong Wu Rong Chen Yuliang Cao Xinping Ai Zhongxue Chen State Key Laboratory of New Textile Materials & Advanced Processing Technologies Wuhan Textile University Wuhan Hubei China Wuhan Changguang Battery Co. Ltd. Wuhan Hubei China Department of Chemistry University of Puerto Rico-Rio Piedras Campus San Juan The Commonwealth of Puerto Rico USA Hubei Key Lab of Electrochemical Power Sources College of Chemistry & Molecular Science Wuhan University Wuhan Hubei China Key Laboratory of Hydraulic Machinery Transients School of Power and Mechanical Engineering Ministry of Education Wuhan University Wuhan Hubei China

Cathode materials play a vital role in determining the electrochemical performance of a lithium-ion battery. They have a direct impact on the energy density, cycle life, rate performance, and safety of the battery. LiMn y Fe 1− y PO 4 (0 < y < 1, LMFP) inherits the advantages of high safety and low cost of LiFePO 4 (LFP) materials and also makes up for the shortcomings of the low energy density of LFP materials to a certain extent. It is considered to be a promising cathode material. However, LMFP exhibits extremely low ionic and electronic conductivity. Due to the Jahn–Teller effect, high Mn content will cause serious Mn dissolution and other problems, which seriously hinder the large-scale application of LMFP. This paper provides a comprehensive review of the structural characteristics, reaction mechanisms, and methods to enhance the electrical conductivity of LMFP cathode materials. It primarily focuses on the effects of particle size optimization, morphology control, surface coating, ion doping, and mixing with other layered cathode materials to improve the electrical conductivity of LMFP and their underlying mechanisms. These modification methods can improve the electron/ion transmission path between material particles and the conductivity of LMFP to a certain extent. However, these methods alone make it difficult to solve the problem of poor conductivity of LMFP cathode materials. To further improve the comprehensive electrochemical performance of LMFP materials, this paper provides a summary of the current research progress and presents future research ideas and development directions for LMFP. The strategy of combined modification by heteroatom-doped carbon material coating, short b -axis, morphology control, and ion doping is proposed, and the main development direction and research ideas of LMFP in the future are pointed out.

关键词： cathode materials LiMnyFe1 − yPO4 lithium ion battery

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二维材料最新研究进展

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物理化学学报 2021年第12期37卷 1-151页

作者：常诚陈伟陈也陈永华陈雨丁峰樊春海范红金范战西龚成宫勇吉何其远洪勋胡晟胡伟达黄维黄元季威李德慧李连忠李强林立凌崇益刘鸣华刘楠刘庄 Kian Ping Loh 马建民缪峰彭海琳邵明飞宋礼苏邵孙硕谭超良唐智勇王定胜王欢王金兰王欣王欣然 Andrew T.S.Wee 魏钟鸣吴宇恩吴忠帅熊杰熊启华徐伟高尹鹏曾海波曾志远翟天佑张晗张辉张其春张铁锐张翔赵立东赵美廷赵伟杰赵运宣周凯歌周兴周喻朱宏伟张华刘忠范 Institute of Science and Technology Austria Am Campus 13400 KlosterneuburgAustria Department of Chemistry National University of Singapore3 Science Drive 3117543Singapore Department of Chemistry The Chinese University of Hong KongShatinNew TerritoriesHong KongChina Key Laboratory of Flexible Electronics and Institute of Advanced Materials Nanjing Tech UniversityNanjing 211816China School of Life Sciences Shanghai UniversityShanghai 200444China Centre for Multidimensional Carbon Materials Institute for Basic ScienceUlsan 44919Korea School of Chemistry and Chemical Engineering Shanghai Jiao Tong UniversityShanghai 200240China School of Physical and Mathematical Sciences Nanyang Technological UniversitySingapore 637371Singapore Department of Chemistry City University of Hong KongKowloonHong KongChina Department of Electrical and Computer Engineering and Quantum Technology Center University of MarylandCollege ParkMaryland 20742USA School of Materials Science and Engineering Beihang UniversityBeijing 100191China Department of Materials Science and Engineering City University of Hong KongKowloonHong KongChina Center of Advanced Nanocatalysis(CAN) Hefei National Laboratory for Physical Sciences at the MicroscaleDepartment of Applied ChemistryUniversity of Science and Technology of ChinaHefei 230026China College of Chemistry and Chemical Engineering State Key Laboratory of Physical Chemistry of Solid SurfacesCollaborative Innovation Center of Chemistry for Energy Materials(iChEM)Xiamen UniversityXiamen361005Fujian ProvinceChina State Key Laboratory of Infrared Physics Shanghai Institute of Technical PhysicsChinese Academy of SciencesShanghai 200083China Advanced Research Institute of Multidisciplinary Science Beijing Institute of TechnologyBeijing100081China Beijing Key Laboratory of Optoelectronic Functional Materials&Micro-Nano Devices Department of PhysicsRenmin University of ChinaBeijing 100872China School of Optical and Electronic Information Wuhan National Laboratory

Research on two-dimensional(2D) materials has been explosively increasing in last seventeen years in varying subjects including condensed matter physics, electronic engineering, materials science, and chemistry since the mechanical exfoliation of graphene in 2004. Starting from graphene, 2D materials now have become a big family with numerous members and diverse categories. The unique structural features and physicochemical properties of 2D materials make them one class of the most appealing candidates for a wide range of potential applications. In particular, we have seen some major breakthroughs made in the field of 2D materials in last five years not only in developing novel synthetic methods and exploring new structures/properties but also in identifying innovative applications and pushing forward commercialisation. In this review, we provide a critical summary on the recent progress made in the field of 2D materials with a particular focus on last five years. After a brief backgroundintroduction, we first discuss the major synthetic methods for 2D materials, including the mechanical exfoliation, liquid exfoliation, vapor phase deposition, and wet-chemical synthesis as well as phase engineering of 2D materials belonging to the field of phase engineering of nanomaterials(PEN). We then introduce the superconducting/optical/magnetic properties and chirality of 2D materials along with newly emerging magic angle 2D superlattices. Following that, the promising applications of 2D materials in electronics, optoelectronics, catalysis, energy storage, solar cells, biomedicine, sensors, environments, etc. are described sequentially. Thereafter, we present the theoretic calculations and simulations of 2D materials. Finally, after concluding the current progress, we provide some personal discussions on the existing challenges and future outlooks in this rapidly developing field.

关键词： Two-dimensional materials Transition metal dichalcogenides Phase engineering of nanomaterials Electronics Optoelectronics Catalysis Energy storage and conversion

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Daytime radiative cooling dressings for accelerating wound healing under sunlight

Nature Chemical Engineering

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Nature Chemical Engineering 2024年第4期1卷 301-310页

作者： Qian Zhang Xueyang Wang Bin Zhu Hanyu Fu Shining Zhu Jia Zhu Xingfang Xiao Weilin Xu Chao Qi Song Hu Wei Li National Laboratory of Solid State Microstructures College of Engineering and Applied Sciences Jiangsu Key Laboratory of Artificial Functional Materials Collaborative Innovation Center of Advanced Microstructures Frontiers Science Center for Critical Earth Material Cycling Nanjing University Nanjing P. R. China State Key Laboratory of New Textile Materials and Advanced Processing Technologies Wuhan Textile University Wuhan P. R. China School of Sustainable Energy and Resources Nanjing University Suzhou P. R. China Department of Pharmacy Wuhan No.1 Hospital (Wuhan Hospital of Traditional Chinese and Western Medicine) Wuhan P. R. China GPL Photonics Laboratory State Key Laboratory of Luminescence Science and Technology Changchun Institute of Optics Fine Mechanics and Physics Chinese Academy of Sciences Changchun P. R. China

The process of wound healing is sensitive to various factors of the local environment, including temperature, humidity and sterility. However, due to lack of efficient thermal regulation in existing wound dressings, the perturbed local environment and oxidative stress caused by an increased wound temperature under outdoor sunlight inevitably impacts wound healing. Here we demonstrate a daytime radiative cooling dressing based on a polyamide 6/silk fibroin bilayer that reduces the thermal load for skin wounds under sunlight illumination. The mid-infrared transparent polyamide 6 and the biocompatible silk fibroin together endow a high mid-infrared emissivity (~0.94) and sunlight reflectivity (~0.96), thus achieving a temperature of ~7 °C below ambient under direct sunlight. When used for repairing mouse skin full-thickness injuries under sunlight, we observed an accelerated wound healing rate compared with that of commercial dressings. This work therefore offers a promising strategy for passive temperature regulation to accelerate wound healing under sunlight.

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DeePMD-kit v3: A Multiple-Backend Framework for Machine Learning Potentials

arXiv

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arXiv 2025年

作者： Zeng, Jinzhe Zhang, Duo Peng, Anyang Zhang, Xiangyu He, Sensen Wang, Yan Liu, Xinzijian Bi, Hangrui Li, Yifan Cai, Chun Zhang, Chengqian Du, Yiming Zhu, Jia-Xin Mo, Pinghui Huang, Zhengtao Zeng, Qiyu Shi, Shaochen Qin, Xuejian Yu, Zhaoxi Luo, Chenxing Ding, Ye Liu, Yun-Pei Shi, Ruosong Wang, Zhenyu Bore, Sigbjørn Løland Chang, Junhan Deng, Zhe Ding, Zhaohan Han, Siyuan Jiang, Wanrun Ke, Guolin Liu, Zhaoqing Lu, Denghui Muraoka, Koki Oliaei, Hananeh Singh, Anurag Kumar Que, Haohui Xu, Weihong Xu, Zhangmancang Zhuang, Yong-Bin Dai, Jiayu Giese, Timothy J. Jia, Weile Xu, Ben York, Darrin M. Zhang, Linfeng Wang, Han School of Artificial Intelligence and Data Science Unversity of Science and Technology of China Hefei China AI for Science Institute Beijing100080 China DP Technology Beijing100080 China Academy for Advanced Interdisciplinary Studies Peking University Beijing100871 China State Key Lab of Processors Institute of Computing Technology Chinese Academy of Sciences Beijing100871 China University of Chinese Academy of Sciences Beijing China Baidu Inc. Beijing China Department of Computer Science University of Toronto TorontoON Canada Department of Chemistry Princeton University PrincetonNJ08540 United States University of Chinese Academy of Sciences Beijing100871 China State Key Laboratory of Physical Chemistry of Solid Surfaces iChEM College of Chemistry and Chemical Engineering Xiamen University Xiamen361005 China College of Integrated Circuits Hunan University Changsha410082 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Center for Smart Materials and Device Integration School of Material Science and Engineering Wuhan University of Technology Wuhan430070 China College of Science National University of Defense Technology Changsha410073 China Hunan Key Laboratory of Extreme Matter and Applications National University of Defense Technology Changsha410073 China ByteDance Research Beijing100098 China Ningbo Institute of Materials Technology and Engineering Chinese Academy of Sciences Ningbo315201 China College of Materials Science and Opto-Electronic Technology University of Chinese Academy of Sciences Beijing100049 China Key Laboratory of Theoretical and Computational Photochemistry of Ministry of Education College of Chemistry Beijing Normal University Beijing100875 China Department of Geosciences Princeton University PrincetonNJ08544 United States Department of Applied Physics and Applied Mathematics Columbia University New YorkNY10027 United States IKKEM Fujian Xiamen361005 China Graduate

In recent years, machine learning potentials (MLPs) have become indispensable tools in physics, chemistry, and materials science, driving the development of software packages for molecular dynamics (MD) simulations and related applications. These packages, typically built on specific machine learning frameworks such as TensorFlow, PyTorch, or JAX, face integration challenges when advanced applications demand communication across different frameworks. The previous TensorFlow-based implementation of DeePMD-kit exemplified these limitations. In this work, we introduce DeePMD-kit version 3, a significant update featuring a multi-backend framework that supports TensorFlow, PyTorch, JAX, and PaddlePaddle backends, and demonstrate the versatility of this architecture through the integration of other MLPs packages and of Differentiable Molecular Force Field. This architecture allows seamless backend switching with minimal modifications, enabling users and developers to integrate DeePMD-kit with other packages using different machine learning frameworks. This innovation facilitates the development of more complex and interoperable workflows, paving the way for broader applications of MLPs in scientific research. Copyright © 2025, The Authors. All rights reserved.

关键词： Molecular dynamics

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High-Entropy Lithium Argyrodite Solid Electrolytes Enabling Stable All-Solid-state Batteries

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Angewandte Chemie 2023年第50期135卷

作者： Shenghao Li Jing Lin Mareen Schaller Sylvio Indris Xin Zhang Torsten Brezesinski Ce-Wen Nan Shuo Wang Florian Strauss Center of Smart Materials and Devices State Key Laboratory of Advanced Technology for Materials Synthesis and Processing & School of Material Science and Engineering Wuhan University of Technology Wuhan 430070 China Institute of Nanotechnology Karlsruhe Institute of Technology (KIT) Hermann-von-Helmholtz-Platz 1 76344 Eggenstein-Leopoldshafen Germany Institute for Applied Materials-Energy Storage Systems (IAM-ESS) Karlsruhe Institute of Technology (KIT) Hermann-von-Helmholtz-Platz 1 76344 Eggenstein-Leopoldshafen Germany State Key Laboratory of New Ceramics and Fine Processing School of Materials Science and Engineering Tsinghua University Beijing 100084 China Foshan (Southern China) Institute for New Materials Foshan 528200 China

Superionic solid electrolytes (SEs) are essential for bulk-type solid-state battery (SSB) applications. Multicomponent SEs are recently attracting attention for their favorable charge-transport properties, however a thorough understanding of how configurational entropy (Δ S conf ) affects ionic conductivity is lacking. Here, we successfully synthesized a series of halogen-rich lithium argyrodites with the general formula Li 5.5 PS 4.5 Cl x Br 1.5- x (0≤ x ≤1.5). Using neutron powder diffraction and 31 P magic-angle spinning nuclear magnetic resonance spectroscopy, the S 2− /Cl − /Br − occupancy on the anion sublattice was quantitatively analyzed. We show that disorder positively affects Li-ion dynamics, leading to a room-temperature ionic conductivity of 22.7 mS cm −1 (9.6 mS cm −1 in cold-pressed state) for Li 5.5 PS 4.5 Cl 0.8 Br 0.7 (Δ S conf =1.98 R ). To the best of our knowledge, this is the first experimental evidence that configurational entropy of the anion sublattice correlates with ion mobility. Our results indicate the possibility of improving ionic conductivity in ceramic ion conductors by tailoring the degree of compositional complexity. Moreover, the Li 5.5 PS 4.5 Cl 0.8 Br 0.7 SE allowed for stable cycling of single-crystal LiNi 0.9 Co 0.06 Mn 0.04 O 2 (s-NCM90) composite cathodes in SSB cells, emphasizing that dual-substituted lithium argyrodites hold great promise in enabling high-performance electrochemical energy storage.

关键词： Argyrodite High-Entropy materials Solid Electrolyte Solid-state Batteries

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Triplet Acceptors with a D-A Structure and Twisted Conformation for Efficient Organic Solar Cells

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Angewandte Chemie 2020年第35期132卷 15153-15159页

作者： Qin L. Liu X. Zhang X. Yu J. Yang L. Zhao F. Huang M. Wang K. Wu X. Li Y. Chen H. Xia J. Lu X. Gao F. Yi Y. Huang H. Center of Materials Science and Optoelectronics Engineering College of Materials Science and Opto-Electronic Technology & CAS Center for Excellence in Topological Quantum Computation & CAS Key Laboratory of Vacuum Physics University of Chinese Academy of Sciences Beijing 100049 China Department of Physics Chemistry and Biology (IFM) Linköping University Linköping 58183 Sweden Key Laboratory of Luminescence and Optical Information Ministry of Education School of Science Beijing Jiaotong University Beijing 100044 China Beijing National Laboratory for Molecular Sciences CAS Key Laboratory of Organic Solids CAS Research/Education Center for Excellence in Molecular Sciences Institute of Chemistry Chinese Academy of Sciences Beijing 100190 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Center of Smart Materials and Devices School of Chemistry Chemical Engineering and Life Science Wuhan University of Technology Wuhan 430070 China Department of Physics The Chinese University of Hong Kong New Territories Hong Kong

Triplet acceptors have been developed to construct high-performance organic solar cells (OSCs) as the long lifetime and diffusion range of triplet excitons may dissociate into free charges instead of net recombination when the energy levels of the lowest triplet state (T1) are close to those of charge-transfer states (3CT). The current triplet acceptors were designed by introducing heavy atoms to enhance the intersystem crossing, limiting their applications. Herein, two twisted acceptors without heavy atoms, analogues of Y6, constructed with large π-conjugated core and D-A structure, were confirmed to be triplet materials, leading to high-performance OSCs. The mechanism of triplet excitons were investigated to show that the twisted and D-A structures result in large spin–orbit coupling (SOC) and small energy gap between the singlet and triplet states, and thus efficient intersystem crossing. Moreover, the energy level of T1 is close to 3CT, facilitating the split of triplet exciton to free charges. © 2020 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA

关键词： D-A structures long lifetime excitons organic solar cells triplet acceptors twisted conformation

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Heterogeneous Nucleation Regulation Amends Unfavorable Crystallization Orientation and Defect Features of Antimony Selenosulfide Film for High-Efficient Planar Solar Cells

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Angewandte Chemie 2024年第1期137卷

作者： Donglou Ren Chen Li Jun Xiong Weizheng Liang Michel Cathelinaud Xianghua Zhang Shuo Chen Zhiqiang Li Daocheng Pan Guangxing Liang Bingsuo Zou State Key Laboratory of Featured Metal Materials and Life-cycle Safety for Composite Structures MOE Key Laboratory of New Processing Technology for Nonferrous Metals and Materials and School of Resources Environment and Materials Guangxi University Nanning 530004 China ISCR (Institut des Sciences Chimiques de Rennes)-CNRS UMR 6226 Univ. Rennes F-35000 Rennes France Shenzhen Key Laboratory of Advanced Thin Films and Applications Key Laboratory of Optoelectronic Devices and Systems of Ministry of Education and Guangdong Province State Key Laboratory of Radio Frequency Heterogeneous Integration College of Physics and Optoelectronic Engineering Shenzhen University Shenzhen 518060 China National-Local Joint Engineering Laboratory of New Energy Photoelectric Devices College of Physics Science and Technology Institute of Life Science and Green Development Hebei University Baoding 071002 China

Antimony selenosulfide (Sb 2 (S,Se) 3 ) has obtained widespread concern for photovoltaic applications as a light absorber due to superior photoelectric features. Accordingly, various deposition technologies have been developed in recent years, especially hydrothermal deposition method, which has achieved a great success. However, device performances are limited with severe carrier recombination, relating to the quality of absorber and interfaces. Herein, bulk and interface defects are simultaneously suppressed by regulating heterogeneous nucleation kinetics with barium dibromide (BaBr 2 ) introduction. In details, the Br adsorbs and dopes on the polar planes of cadmium sulfide (CdS) buffer layer, promoting the exposure of nonpolar planes of CdS, which facilitates the favorable growth of [hk1]-Sb 2 (S,Se) 3 films possessing superior crystallinity and small interface defects. Additionally, the Se/S ratio is increased due to the replacement of Se by Br, causing a downshift of the Fermi levels with a benign band alignment and a shallow-level defect. Moreover, Ba 2+ is located at grain boundaries by coordination with S and Se ions, passivating grain boundary defects. Consequently, the efficiency is increased from 7.70 % to 10.12 %. This work opens an avenue towards regulating the heterogeneous nucleation kinetics of Sb 2 (S,Se) 3 film deposited via hydrothermal deposition approach to optimize its crystalline orientation and defect features.

关键词： Sb2(S,Se)3 solar cell BaBr2 Heterogeneous nucleation kinetics Defect passivation Orientation adjustment

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