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Application of machine learning in perovskite materials and devices:A review

Journal of Energy chemistry 2024年第7期94卷 254-272页

作者： Ming Chen Zhenhua Yin Zhicheng Shan Xiaokai Zheng Lei Liu Zhonghua Dai Jun Zhang Shengzhong(Frank)Liu Zhuo Xu School of Electric Power Civil Engineering and ArchitectureCollege of Physics and Electronics EngineeringState Key Laboratory of Quantum Optics and Quantum Optics DevicesShanxiUniversityTaiyuan030006ShanxiChina key laboratory of Applied Surface and Colloid chemistry National Ministry of EducationShanxi Engineering Lab for Advanced Energy TechnologySchool of Materials Science and EngineeringShaanxi Normal UniversityXi'an 710119ShaanxiChina state key laboratory of Catalysis Dalian National Laboratory for Clean EnergyDalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023LiaoningChina

Metal-halide hybrid perovskite materials are excellent candidates for solar cells and photoelectric *** recent years,machine learning(ML)techniques have developed rapidly in many fields and provided ideas for material discovery and *** can be applied to discover new materials quickly and effectively,with significant savings in resources and time compared with traditional experiments and density functional theory(DFT)*** this review,we present the application of ML in per-ovskites and briefly review the recent works in the field of ML-assisted perovskite ***,the advantages of perovskites in solar cells and the merits of ML applied to perovskites are ***,the workflow of ML in perovskite design and some basic ML algorithms are ***,the applications of ML in predicting various properties of perovskite materials and devices are ***,we propose some prospects for the future development of this *** rapid devel-opment of ML technology will largely promote the process of materials science,and ML will become an increasingly popular method for predicting the target properties of materials and devices.

关键词： Machine learning Perovskite Materials design Bandgap engineering Stability Crystal structure

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Highly responsive broadband Si-based MoS2 phototransistor on high-k dielectric

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Science China(Information Sciences) 2024年第6期67卷 180-189页

作者： Ali IMRAN Xin HE Jiwei LIU Qinghai ZHU Muhammad SULAMAN Fei XUE Mingsheng XU Deren YANG College of Integrated Circuits State Key Laboratory of Silicon and Advanced Semiconductor MaterialsZhejiang University ZJU-Hangzhou Global Scientific and Technological Innovation Centre School of Materials Science and Engineering State Key Laboratory of Silicon and Advanced Semiconductor MaterialsZhejiang University Beijing key lab of Nanophotonics and Ultrafine Optoelectronic Systems School of PhysicsBeijing Institute of Technology

The demand for photodetectors and image sensors has grown exponentially in the past decade in biomedical, security surveillance, robotics, automotive, quality control, image recognition, and military applications, due to their superior quality, broadband detection, lower noise, and economic viability. Here,we report a MoS2channel-based phototransistor over an HfO2/n-Si substrate isolated by an h BN layer. The high photoresponse is achieved through the integration of the photoconduction, photogating, and mobility enhancement process by utilizing excellent features of MoS2, HfO2/Si, and h BN. The capacitive coupling of the photogenerated carriers by high-k dielectric HfO2leads to modulation of MoS2Fermi level due to electrostatic doping. Furthermore, the MoS2also contributes to the photogeneration of carriers due to its semiconducting nature, leading to additional photocurrent. Ultimately, the combination of photogating,photoconduction, and swift carrier extraction with remarkable mobility of 11.65 cm2· V-1· s-1results in high responsivity, external quantum efficiency, and detectivity of 4.5 × 10～8A · W-1, 0.72 × 10～6, and 6.20× 1016Jones at 266 nm illumination, respectively. The device also demonstrates broadband photoresponse from 266–1000 nm wavelengths. The high responsivity distinguishes the potential of our device for the future of optoelectronics and broadband image sensing applications.

关键词： photogating photoconduction two-dimensional materials high $~k$ dielectric carrier scattering phototransistor

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Facile synthesis of accordion-like porous carbon from waste PET bottles-based MIL-53(Al) and its application for high-performance Zn-ion capacitor

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Green Energy & Environment 2024年第7期9卷 1138-1150页

作者： Jiaxin Li Shuai Zhang Yumeng Hua Yichao Lin Xin Wen Ewa Mijowska Tao Tang Xuecheng Chen Rodney S.Ruoff Faculty of Chemical Technology and Engineering West Pomeranian University of Technology key state key laboratory of polymer physics and chemistry Changchun Institute of Applied Chemistry Chinese Academy of Sciences School of Safety Engineering China University of Mining and Technology Institute of Advanced Electrical Materials Qingdao University of Science and Technology Institute for Basic Science Center for Multiple Dimensional Carbon Materials Department of chemistry Ulsan National Institute of Science and Technology (UNIST) Department of Materials Science and Engineering Ulsan National Institute of Science and Technology (UNIST) School of Energy and Chemical Engineering Ulsan National Institute of Science and Technology (UNIST)

It is of great scientific and economic value to recycle waste poly（ethylene terephthalate）(PET) into high-value PET-based metal organic frameworks（MOFs） and further convert it into porous carbon for green energy storage applications. In the present study, a facile and costeffective hydrothermal process was developed to direct recycle waste PET bottles into MIL-53（Al） with a 100% conversation, then the MOFderived porous carbon was assembled into electrodes for high-performance supercapacitors. The results indicated that the as-synthesized carbon exhibited high SSA of 1712 m2g-1and unique accordion-like structure with hierarchical porosity. Benefit to these advantageous characters, the assembled three-electrode supercapacitor displayed high specific capacitances of 391 F g-1at the current density of 0.5 A g-1and good rate capability of 73.6% capacitance retention at 20 A g-1in 6 mol L-1KOH electrolyte. Furthermore, the assembled zinc ion capacitor still revealed outstanding capacitance of 335 F g-1at 0.1 A g-1, excellent cycling stability of 92.2% capacitance retention after 10 000 cycles and ultra-high energy density of 150.3 Wh kg-1at power density of 90 W kg-1in 3 mol L-1ZnSO4electrolyte. It is believed that the current work provides a facile and effective strategy to recycle PET waste into high-valuable MOF, and further expands the applications of MOF-derived carbons for high-performance energy storage devices, so it is conducive to both pollution alleviation and sustainable economic development.

关键词： PET Recycling Porous carbon Supercapacitor Energy storage

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Excess Activity Tuned by Distorted Tetrahedron in CoMoO4 for Oxygen Evolution

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Energy & Environmental Materials 2024年第1期7卷 251-256页

作者： Hengbo Xiao Kai Chi Hongxia Yin Xiangji Zhou Pengxiang Lei Peizhi Liu Jiakun Fang Xiuhong Li Songliu Yuan Zhen Zhang Yaqiong Su Junjie Guo Lihua Qian School of physics Huazhong University of Science and Technology key laboratory of Material chemistry for Energy Conversion and Storage School of Chemistry and Chemical Engineering Huazhong University of Science and Technology School of chemistry and Chemical Engineering Hubei University of Technology key laboratory of Interface Science and Engineering in Advanced Materials Ministry of Education Taiyuan University of Technology state key lab of Advanced Electromagnetic Engineering and Technology School of Electrical and Electronic Engineering Huazhong University of Science and Technology School of Mechanical Engineering Hubei University of Technology Department of Stomatology Union Hospital Tongji Medical CollegeHuazhong University of Science and Technology School of chemistry Xi’an Jiaotong University

Oxygen vacancies enable modulating surface reconstruction of transition metal oxides containing metal-oxygen polyhedrons into metallic oxyhydroxide for oxygen evolution reaction(OER),while revealing reconstructing mec... 详细信息

关键词： metal–oxygen polyhedron oxygen evolution reaction oxygen vacancy Raman spectroscopy

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Oxygen vacancy promoting artificial atom(RuPd)by d-orbital coupling for efficient water dissociation

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Nano Research 2024年第8期17卷 7045-7052页

作者： Ruofan Shen Yanyan Liu Shuling Liu Shuyan Guan Huanhuan Zhang Sehrish Mehdi Saima Ashraf Ting-Hui Xiao Erjun Liang Jianchun Jiang Yongfeng Wang Baojun Li laboratory of Zhongyuan Light School of PhysicsZhengzhou UniversityZhengzhou 450001China key laboratory of Materials physics Ministry of EducationSchool of PhysicsZhengzhou UniversityZhengzhou 450001China College of chemistry Zhengzhou UniversityZhengzhou 450001China College of Science Henan Agricultural UniversityZhengzhou 450002China Department of chemistry Tsinghua UniversityBeijing 100084China National Engineering lab.for Biomass Chemical Utilization Institute of Chemical Industry of Forest ProductsCAFNanjing 210042China Center for Carbon-based Electronics and key laboratory for the physics and chemistry of Nanodevices Department of ElectronicsPeking UniversityBeijing 100871China

Rational design of highly active catalysts for breaking hydrogen-oxygen bonds is of great significance in energy chemical reactions involving ***,an efficient strategy for the artificial atom(RuPd)established by d-orbital coupling and adjusted by oxygen vacancy(V_(O))is verified for water *** an experimental verification,the turnover frequency of RuPd-TiO_(2)-VO(RuPdTVO)catalyst in ammonia borane hydrolysis reaches up to 2750 min^(−1)(26,190 min−1 based on metal dispersion)in the absence of alkali,exceeding the highest active catalysts(Rh-based catalysts).The d-orbital coupling effect between Ru and Pd simulates the outer electronic structure of *** transfer from V_(O) to(RuPd)constructs an electron-rich state of active sites that further enhances the ability of the artificial atom to dissociate *** work provides an effective electronic regulation strategy from V_(O) and artificial atom constructed by d-orbital coupling effect for efficient water dissociation.

关键词： ammonia borane hydrolysis d-orbital coupling oxygen vacancy artificial atom water dissociation

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Understanding the Thermal Impedance of Silicone Rubber/Hexagonal Boron Nitride Composites as Thermal Interface Materials

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Chinese Journal of polymer Science 2024年第3期42卷 352-363,I0008页

作者： Yuan Ji Shi-Da Han Hong Wu Shao-Yun Guo Feng-Shun Zhang Jian-Hui Qiu The state key laboratory of polymer Materials Engineering Sichuan Provincial Engineering Laboratory of Plastic/Rubber Complex Processing TechnologyPolymer Research InstituteSichuan UniversityChengdu 610065China Institute of Chemical Materials China Academy of Engineering PhysicsMianyang 621900China Department of Mechanical Engineering Faculty of Systems Science and TechnologyAkita Prefectural UniversityAkita 015-0055Japan

Silicone rubber(SR) composites are most widely used as thermal interface materials(TIMs) for electronics heat dissipation. Thermal impedance as the main bottleneck limiting the performance of TIMs is usually neglected. Herein, the thermal impedance of SR composites loaded with different levels of hexagonal boron nitride(h-BN) as TIMs was elaborated for the first time by the ASTM D 5470 standard test and finite element analysis. It was found that elastic modulus and surface roughness of SR composites increased with the increase of h-BN content, indicating that the conformity was reduced. When the assembly pressure was 0.69 MPa, there existed an optimal h-BN content at which the contact resistance was minimum(0.39 K·cm^(2)·W^(-1)). Although the decreased bond line thickness(BLT) by increasing the assembly pressure was beneficial to reduce the thermal impedance, the proper assembly pressure should be selected to prevent the warpage of the contact surfaces and the increase in contact resistance, according to the compression properties of the SR composites. This study provides valuable insights into fabrication of high-performance TIMs for modern electronic device applications.

关键词： Thermal interface materials Hexagonal boron nitride Thermal impedance Surfaces

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Designing metal-organic framework fiber network reinforced polymer electrolytes to provide continuous ion transport in solid state lithium metal batteries

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Nano Research 2024年第4期17卷 2719-2727页

作者： Wanqing Fan Ying Huang Meng Yu Kaihang She Jingren Gou Zheng Zhang MOE key laboratory of Material physics and chemistry Under Extraordinary Conditions School of Chemistry and Chemical EngineeringNorthwestern Polytechnical UniversityXi’an 710072China Beijing key laboratory of Membrane Materials and Engineering Department of Chemical EngineeringTsinghua UniversityBeijing 100084China

Polyethylene oxide(PEO)-based solid-state electrolytes are considered ideal for electrolyte materials in solid-state lithium metal batteries(SSLMBs).However,practical applications are hindered by the lower conductivity and poor interfacial ***,we propose a strategy to construct a three-dimensional(3D)fiber network of metal-organic frameworks(MOFs).Composite solid electrolytes(CSEs)with continuous ion transport pathways were fabricated by filling a PEO polymer matrix in fibers containing interconnected *** 3D fiber network provides a fast Li+transport path and effectively improves the ionic conductivity(1.36×10^(-4) S·cm^(-1),30℃).In addition,the network of interconnected MOFs not only effectively traps the anions,but also provides sufficient mechanical strength to prevent the growth of Li *** from the advantages of structural design,the CSEs stabilize the Li/electrolyte interface and extend the cycle life of the Li-symmetric cells to 3000 *** assembled SSLMBs exhibit excellent cycling performance at both room and high *** addition,the constructed pouch cells can provide an areal capacity of 0.62 mA·h·cm^(-2),which can still operate under extreme *** work provides a new strategy for the design of CSEs with continuous structure and stable operation of SSLMBs.

关键词： polyethylene oxide(PEO) solid-state lithium metal batteries(SSLMBs) three-dimensional fiber network composite solid electrolytes(CSEs)

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Harnessing overlapped temperature-salinity gradient in solar-driven interfacial seawater evaporation for efficient steam and electricity generation

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Journal of Energy chemistry 2024年第8期95卷 694-700,I0015页

作者： Peida Li Dongtong He Jingchang Sun Jieshan Qiu Zhiyu Wang state key lab of Fine Chemicals Liaoning Key Lab for Energy Materials and Chemical EngineeringDalian University of TechnologyDalian 116024LiaoningChina School of physics and Electronic Technology Liaoning Normal UniversityDalian 116029LiaoningChina College of Chemical Engineering Beijing University of Chemical TechnologyBeijing 100029China

Solar-driven interfacial water evaporation(SIWE)offers a superb way to leverage concentrated solar heat to minimize energy dissipation during seawater *** also engenders overlapped temperaturesalinity gradient(TSG)between water-air interface and adjacent seawater,affording opportunities of harnessing ***,the efficiency of conventional SIWE technologies is limited by significant challenges,including salt passivation to hinder evaporation and difficulties in exploiting overlapped TSG ***,we report self-sustaining hybrid SIWE for not only sustainable seawater desalination but also efficient electricity generation from *** enables spontaneous circulation of salt flux upon seawater evaporation,inducing a self-cleaning evaporative interface without salt passivation for stable steam ***,this design enables spatial separation and simultaneous utilization of overlapped TSG to enhance electricity *** benefits render a remarkable efficiency of90.8%in solar energy utilization,manifesting in co-generation of solar steam at a fast rate of 2.01 kg m^(-2)-h^(-1)and electricity power of 1.91 W m^(-2)with high *** interfacing the hybrid SIWE with seawater electrolyzer constructs a system for water-electricity-hydrogen co-generation without external electricity *** produces hydrogen at a rapid rate of 1.29 L h^(-1)m^(-2)and freshwater with 22 times lower Na+concentration than the World Health Organization(WHO)threshold.

关键词： Solar-driven interfacial water evaporation Steam generation Electricity generation Seawater

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Naphthalene diimide-based cathode interlayer material enables 20.2% efficiency in organic photovoltaic cells

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Science China chemistry 2024年

作者： Yue Yu Jianqiu Wang Zhihao Chen Yang Xiao Zhen Fu Tao Zhang Haoyu Yuan Xiao-Tao Hao Long Ye Yong Cui Jianhui Hou state key laboratory of polymer physics and chemistry Beijing National Laboratory for Molecular Sciences Institute of Chemistry Chinese Academy of Sciences University of Chinese Academy of Sciences School of physics State Key Laboratory of Crystal Materials Shandong University Beijing Advanced Innovation Center for Soft Matter Science and Engineering College of Materials Science and Engineering Beijing University of Chemical Technology School of Materials Science and Engineering Tianjin University

Cathode interlayer(CIL) materials play an important role in improving the power conversion efficiency(PCE) of organic photovoltaic(OPV) cells. However, the current understanding of the structure-property relationship in CIL materials is limited, and systematic studies in this regard are scarce. Here, two new CIL materials, NDI-PhC 4 and NDI-PhC 6 were synthesized by varying the alkylamine chain length on the NDI-Ph core. Our investigation reveals a systematic variation in the physical and chemical properties of these materials with increasing alkylamine chain length. Specifically, we observe a sequential decrease in melting point and self-doping effect, accompanied by an enhancement in crystallinity. Among these CIL materials, NDI-PhC 4 has a notable balance across various performance metrics. It also exhibits excellent surface modification capabilities, leading to a low surface roughness. Consequently, OPV cells based on NDI-PhC 4 achieve a PCE of 20.2%, which is one of the highest reported efficiencies for OPV cells. In addition, the appropriate melting point of NDI-PhC 4 contributes to the excellent stability of OPV cells.

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A Hybrid Level Set Optimization Design Method of Functionally Graded Cellular Structures Considering Connectivity

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Computers, Materials & Continua 2024年第4期79卷 1-18页

作者： Yan Dong Kang Zhao Liang Gao Hao Li The state key lab of Digital Manufacturing Equipment and Technology Huazhong University of Science and TechnologyWuhan430074China Institute of Systems Engineering China Academy of Engineering PhysicsMianyang621900China

With the continuous advancement in topology optimization and additive manufacturing(AM)technology,the capability to fabricate functionally graded materials and intricate cellular structures with spatially varying microstructures has grown ***,a critical challenge is encountered in the design of these structures–the absence of robust interface connections between adjacent microstructures,potentially resulting in diminished efficiency or macroscopic failure.A Hybrid Level Set Method(HLSM)is proposed,specifically designed to enhance connectivity among non-uniform microstructures,contributing to the design of functionally graded cellular *** HLSM introduces a pioneering algorithm for effectively blending heterogeneous microstructure ***,an interpolation algorithm is presented to construct transition microstructures seamlessly connected on both ***,the algorithm enables the morphing of non-uniform unit cells to seamlessly adapt to interconnected adjacent *** method,seamlessly integrated into a multi-scale topology optimization framework using the level set method,exhibits its efficacy through numerical examples,showcasing its prowess in optimizing 2D and 3D functionally graded materials(FGM)and multi-scale topology *** essence,the pressing issue of interface connections in complex structure design is not only addressed but also a robust methodology is introduced,substantiated by numerical evidence,advancing optimization capabilities in the realm of functionally graded materials and cellular structures.

关键词： Hybrid level set method functionally graded cellular structure connectivity interpolated transition optimization design

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