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Computational discovery of energy materials in the era of big data and machine learning:A critical review

第七届新型太阳能电池材料科学与技术学术研讨会

作者： Rujun Sun Daming Zhuang Ming Zhao Ning Zhang Qianming Gong Yaowei Wei Guoan Ren Yixuan Wu Jinquan Wei School of materials Science and Engineering Tsinghua University Key lab for Advanced materials Processing Technology Ministry of Education Beijing SiFang Crenergy Photoelectronic Technology Co LTD

A processing based on CZTS or CZTSe quaternary target sputtering has been developed as alternative one [1-2].As the as-deposited precursor is usually crystallinity-poor and sulfur-poor,heat treatment,typically selenization or sulfurization,is adopted to enhance grain growth,supplement chalcogen and tune Se/S ratio [3].In this work,CZTSeS absorbers were prepared by sputtering with CZTS targets followed by selenization under Ar carried H2 Se *** is found that additional holding plateau changed grain size and phase distribution along depth direction of films during heating,thus a different coverage of CZTSeS grains on Mo *** two-step annealing,CZTSeS absorbers with uniform grains and completed coverage on Mo layer are obtained and a FF as high as 79% is *** energy band diagram at CZTSeS/Mo interface for high-FF solar cell is *** work highlights great potential for sputtering processing based on quaternary target and demonstrates that fill factor of 79 % can be experimentally achieved in CZTSeS solar cells.

关键词： Kesterite solar cells Fill Factor Two-step annealing Quaternary target

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materials Reports(energy) 2021年第3期1卷 2-19页

作者： Ziheng Lu Department of materials Science&Metallurgy University of Cambridge27 Charles Babbage RoadCambridgeCB30FSUK

The discovery of novel materials with desired properties is essential to the advancements of energy-related *** the rapid development of computational infrastructures and theoretical approaches,progress so far has been limited by the empirical and serial nature of experimental ***,the situation is changing thanks to the maturation of theoretical tools such as density functional theory,high-throughput screening,crystal structure prediction,and emerging approaches based on machine *** these recent innovations in computational chemistry,data informatics,and machine learning have acted as catalysts for revolutionizing material design and hopefully will lead to faster kinetics in the development of energy-related *** this report,recent advances in material discovery methods are reviewed for energy *** paradigms based on empiricism-driven experiments,database-driven high-throughput screening,and data informatics-driven machine learning are discussed *** methodological advancements involved are reviewed including high-throughput screening,crystal structure prediction,and generative models for target material *** applications in energy-related devices such as batteries,catalysts,and photovoltaics are selectively showcased.

关键词： Machine learning Material discovery Crystal structure prediction Deep learning Generative model Inverse material design High throughput screening Density functional theory

Perovskite crystallization and morphology regulation via the combination of solvent annealing and additive engineering for highly efficient perovskite solar cells

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Perovskite crystallization and morphology regulation via the...

3D printing-enabled advanced electrode architecture design

第五届新型太阳能电池学术研讨会

作者： Zhimeng Shao Lulu Zheng Yong Zhang Guangmei Zhai Key laboratory of Interface Science and Engineering in Advanced materials (Taiyuan University of Technology) Ministry of Education CAS Key laboratory of Renewable energy

Inefficient conversion of Pb I2 to perovskite has always been a big issue when the conventional two-step method is applied to fabricate bilayered mesostructured and planar-structured perovskite solar cells. Here, we developed a new "solvent annealing" method to fabricate CHNHPbI perovskite thin films. By this method, both the perovskite conversion rate and film quality were successfully improved simultaneously. More importantly, it was found that adding a proper amount of additives into the CHNHI solution can further optimize the morphology of perovskite films. More dense and flat CHNHPbI films composed of larger grain size(around 800 nm) were obtained, and photovoltaic devices based on these films achieved an enhanced efficiency of 17.2%.Furthermore, the underlying mechanism of this novel method regarding perovskite crystallization and film morphology evolution is thoroughly studied via SEM, XRD and FTIR measurements. The method developed here would be beneficial to the development of the perovskite film and device preparation technology.

关键词： perovskite solar cells conversion rate additive crystallization morphology regulation

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Carbon energy 2021年第3期3卷 424-439页

作者： Tiankuo Chu Soyeon Park Kun(Kelvin)Fu Department of Mechanical Engineering University of DelawareNewarkDelawareUSA Center for Composite materials(CCM) University of DelawareNewarkDelawareUSA

A high-performance energy storage device plays an important role in controlling carbon *** emerging additive manufacturing techniques bring a great revolution of electrode fabrication process and promote the performance of energy storage devices through the advanced electrode architecture *** this paper,recent studies on the three-dimensional(3D)-printed electrode with advanced architecture have been mainly reviewed,including interdigitated structure,through-thickness aligned structure,hierarchical porous structure and fiber and fibric structure of electrodes,and expectations for the development of novel advanced electrode architecture generated and optimized by computational simulation and machine *** strategy of advanced electrode architecture design and fabrication enabled by the 3D printing technique represents a promising direction toward future energy storage devices with high electrochemical and mechanical performance.

关键词： 3D printing additive manufacturing advanced structure battery supercapacitor

Thermal decomposition of poly(ethylene terephthalate)/mesoporous molecular sieve composites

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Frontiers of Chemical Science and Engineering 2007年第1期1卷 50-54页

作者： RUN Mingtao ZHANG Dayu WU Sizhu WU Gang Key lab of Beijing City on Preparation and Processing of Novel Polymer materials Beijing University of Chemical TechnologyBeijing 100029China College of Chemistry&Environmental Science Hebei UniversityBaoding 071002China

The nonisothermal and isothermal degradation processes of poly(ethylene terephthalate)/mesoporous molecular sieve(PET/MMS)composites synthesized by in-situ polymerization were studied by using thermogravimetric analysis in *** nonisothermal degradation of the composite is found to be the first-order *** iso-conversional procedure developed by Ozawa is used to calcu-late the apparent activation energy(E),which is an average value of about 260 kJ/mol with the weight conversion from 0%to 30%,and is higher than that of neat *** degradation results are confirmed with the nonisothermal process,in which PET/MMS showed higher thermal stability than neat *** polymer in mesoporous channels has more stability due to the protection of the inorganic *** results indicate that mesoporous MMS in PET/MMS composites improve the stability of the polymer.

关键词： poly(ethylene terephthalate) mesoporous molecular sieve thermal degradation kinetics

平衡三阳离子钙钛矿中带隙和电荷传输以实现高效的室内光伏

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Science China materials 2024年第8期67卷 2611-2617页

作者：唐颖张祖宏刘海瑞马哈茂德・侯赛因・阿尔达马西穆罕默德・比拉尔杨枫杨纪恩秦朝朝杨勇刚李哲刘玉芳李萌 School of Physics Henan Normal UniversityXinxiang 453007China Key lab for Special Functional materials of Ministry of Education National&Local Joint Engineering Research Center for High-Efficiency Display and Lighting TechnologySchool of Nanoscience and Materials EngineeringCollaborative Innovation Center of Nano Functional Materials and ApplicationsHenan UniversityKaifeng 475004China School of materials Science and Engineering Henan Normal UniversityXinxiang 453007China Helmholtz-Zentrum Berlin fur Materialien und Energie GmbH Hahn-Meitner-Platz 1Berlin 14109Germany School of Engineering and materials Science(SEMS) Queen Mary University of LondonLondon E14NSUK Institute of Physics Henan Academy of SciencesZhengzhou 450000China

带隙可调的钙钛矿材料在室内光伏(IPVs)领域具有广阔的应用前景.然而,与室内光相匹配的宽带隙钙钛矿通常导电性较差,缺陷密度较高,往往不利于电荷提取和传输,限制了其光伏特性.在这里,我们通过调节Br/I比,探究了不同带隙三阳离子钙钛矿... 详细信息

带隙可调的钙钛矿材料在室内光伏(IPVs)领域具有广阔的应用前景.然而,与室内光相匹配的宽带隙钙钛矿通常导电性较差,缺陷密度较高,往往不利于电荷提取和传输,限制了其光伏特性.在这里,我们通过调节Br/I比,探究了不同带隙三阳离子钙钛矿的IPVs特性.研究表明,宽带隙钙钛矿能充分利用室内光,在低照度下能获得较高的开路电压,但高Br/I比的钙钛矿具有较高的缺陷密度,不利于获得高短路电流密度和填充因子.通过进一步研究不同带隙钙钛矿的结晶动力学、缺陷密度和电荷传输特性,我们发现主流观念中高效IPVs着重考虑室内光伏材料的带隙是不全面的,我们证明了通过适当降低宽带隙晶体中的Br含量可以获得室内光伏特性更优异的器件.也就是说,室内光伏晶体材料的制备需要兼顾带隙和电荷传输特性.在此工作中,平衡带隙和电荷传输的器件(Br 0.23,1.62 eV)在1035 lux的LED灯照射下取得了40.71%的最佳效率.我们的研究为高效室内光伏的设计提供了新思路.

关键词：缺陷密度电荷传输光伏特性钙钛矿最佳效率光伏材料短路电流密度填充因子

Oxygen doping modulating thermal-activated charge transport of reduced graphene oxide for high performance temperature sensors

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Chinese Chemical Letters 2023年第12期34卷 225-230页

作者： Liqian Yuan Zhongwu Wang Yancheng Meng Shuguang Wang Yajing Sun Yinan Huang Liqiang Li Wenping Hu Tianjin Key laboratory of Molecular Optoelectronic Sciences Department of ChemistryInstitute of Molecular Aggregation ScienceTianjin UniversityTianjin300072China Joint School of National University of Singapore and Tianjin University International Campus of Tianjin UniversityBinhai New CityFuzhou 350207China Haihe laboratory of Sustainable Chemical Transformations Tianjin 300192China Key laboratory for Intelligent Nano materials and devices of the Ministry of Education State Key Laboratory of Mechanics and Control of Mechanical StructuresInstitute for Frontier ScienceNanjing University of Aeronautics and AstronauticsNanjing 210016China

Graphene and its derivatives have sparked intense research interest in wearable temperature sensing due to their excellent electric properties,mechanical flexibility,and good *** these ad-vantages,the weak temperature dependence of charge transport makes them difficult to achieve a highly sensitive temperature response,which is one of the remaining bottlenecks in the progress towards practi-cal ***,detailed knowledge about the key factors of the charge transport temper-ature dependence in this material that determines the critical performance of electrical sensors is very limited up to ***,we reveal that oxygen absorption on the ultrathin reduced graphene oxide(RGO)films(~3 nm)can significantly increase their conductance activation energy over 200%and thus greatly improve the temperature dependence of thermal-activated charge *** investigations sug-gest that oxygen introduces the deep acceptor states,distributed at an energy level~0.175ev from the valence-band maximum,which allows a highly temperature-dependent impurity ionization process and the resulting vast holes release in a wide temperature ***,our temperature sensors based on oxygen-doped ultrathin RGO films show a high sensitivity with temperature conductive coefficient of 14.58%K^(-1),which is one order of magnitude higher than the reported CNT or graphene-based ***,the ultrathin thickness and high thermal conductivity of RGo film allow an ultrafast response time of~86ms,which represents the best level of temperature sensors based on soft ***-ing from these advantages,our sensors show good capacity to identify the slight temperature difference of human body,monitor respiratory rate,and detect the environmental *** work not only represents substantial performance advances in temperature sensing,but also provides a new approach to modulate the charge transport temperature dependence,which could b

关键词： Temperature sensors Reduced graphene oxide(RGO) Oxygendoping Temperature dependence of thermal-activated charge transport Sensitivity Response time

Recent research progress on mixed valence state tungsten based materials

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Tungsten 2019年第1期1卷 5-18页

作者： Shu Yin Yusuke Asakura Institute of Multidisciplinary Research for Advanced materials Tohoku University2-1-1 KatahiraAoba-kuSendai 980-8577Japan

Synthesis and characterization of tungsten based mixed valence state nanoparticles and their novel applications are *** mixed valence state tungsten based homogeneous nanomaterials such as bronze structure M_(x)WO_(3)(M=Na^(+),K^(+),Rb^(+),Cs^(+),NH_(4)^(+),etc.)and tungsten sub-oxide W_(18)O_(49) possess excellent infrared(IR)light shielding property,implying their great potential applications on heat ray shielding and indoor energy saving effect in summer ***,some novel properties such as electric conductivity,bio thermal therapy function and electrochromic properties of mixed valence state tungsten based materials are *** design of components,formation of composites and structure control of thin films are expected to realize the property enhancement and candidates for practice application as window *** multifunc-tionality of the mixed valence state based composites also implies great potential on novel applications of various building materials.

关键词： Tungsten bronze Mixed valence state Smart window Infrared(IR)light shielding Thermochromic Photothermal ablation therapy(PTA) Multifunctionality

Effects of additive boron on HPHT diamond single crystals grown by TGM

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Science China(Physics,Mechanics & Astronomy) 2011年第12期54卷 2186-2190页

作者： XIAO HongYu QIN YuKun LI ShangSheng LIANG ZhongZhu MA HongAn JIA XiaPeng Department of Mathematics and Physics Luoyang Institute of Science and Technology Luoyang 471023 China Henan Polytechnic University Jiaozuo 454000 China State Key laboratory of Applied Optics Changchun Institute of Optics Fine Mechanics and Physics Chinese Academy of Sciences Changchun 130033 China National lab of Superhard materials Jilin University Changchun 130012 China

In this work, under pressure 5.4 GPa and temperature 1250-1400°C, large gem-diamond single crystals with perfect shape and different content of additive boron were synthesized using temperature gradient method. High-purity boron powders were added as boron source into the graphite powder, and the effects of additive boron on crystal growth habit were investigated in detail. The relationship between the growth rate and the amount of additive boron was studied. The scanning electron microscopy was employed to study the morphology of boron-doped diamond crystals. Raman spectroscopy and Hall measurements were used to investigate the crystal structures and the carrier concentration, respectively. The results show that with the increase of the content of boron added into graphite powder, the crystal growth rate and the carrier concentration increase firstly, and decrease afterwards, and the zone-center phonon line at 1332 cm 1 has small shift to lower energy. The defects occur on the crystal surface when excessive boron is added in the synthesis system.

关键词： HPHT boron-doped diamond catalyst carrier concentration