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Prediction of high thermoelectric performance in the lowdimensional metal halide Cs_(3)Cu_(2)I_(5)

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npj Computational Materials 2021年第1期7卷 476-481页

作者： Young-Kwang Jung In Taek Han Yong Churl Kim aron walsh Department of Materials Science and Engineering Yonsei UniversitySeoulSouth Korea Samsung Advanced Institute of Technology(SAIT) Samsung Electronics Materials Research ComplexYoungtongSuwonSouth Korea Department of Materials Imperial College LondonLondonUK

Metal halides have emerged as a new generation of semiconductors with applications ranging from solar cells to chemical *** assess the thermoelectric potential of Cs_(3)Cu_(2)I_(5),which has a crystal structure formed of zero-dimensional[Cu_(2)I_(5)]3−anionic clusters that are separated by Cs+counter *** find the compound exhibits the characteristics of a phonon-glass electroncrystal with a large imbalance in the conduction of heat and electrons predicted from first-principles transport *** anharmonic phonon–phonon scattering results in short-lived acoustic vibrations and an ultra-low lattice thermal conductivity(10 cm^(2)V^(−1)s^(−1)).For an n-type crystal at 600 K,a thermoelectric figure-of-merit ZT of 2.6 is found to be accessible,which for a cold source of 300 K corresponds to a thermodynamic heat-to-electricity conversion efficiency of 15%.

关键词： theory phonon crystal

Perovskite synthesizability using graph neural networks

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npj Computational Materials 2022年第1期8卷 697-704页

作者： Geun Ho Gu Jidon Jang Juhwan Noh aron walsh Yousung Jung Department of Chemical and Biomolecular Engineering(BK21 four) KAIST291 Daehak-ro 34141Daejeon305-335South Korea School of Energy Technology Korea Institute of Energy Technology200 Hyuksin-roNaju58330South Korea Department of Materials Imperial College LondonLondonSW72AZUK Department of Materials Science and Engineering Yonsei UniversitySeoul03722South Korea

Perovskite is an important material type in geophysics and for technologically important ***,the number of synthetic perovskites remains relatively *** accelerate the high-throughput discovery of perovskites,we propose a graph neural network model to assess their *** trained model shows a promising 0.957 out-of-sample true positive rate,significantly improving over empirical rule-based *** validation is established by demonstrating that a significant portion of the virtual crystals that are predicted to be synthesizable have already been indeed synthesized in literature,and those with the lowest synthesizability scores have not been *** previous empirical strategies are mainly applicable to metal oxides,our model is general and capable of predicting the synthesizability across all classes of perovskites,including chalcogenide,halide,and hydride perovskites,as well as *** apply the method to identify synthesizable perovskite candidates for two potential applications,the Li-rich ion conductors and metal halide optical materials that can be tested experimentally.

关键词： methods. perovskite halide

Intrinsic Instability of the Hybrid Halide Perovskite Semiconductor CH3NH3PbI3

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Chinese Physics Letters 2018年第3期35卷 52-57页

作者：张越宇陈时友许朋向红军龚新高 aron walsh 魏苏淮 Key Laboratory for Computational Physical Sciences(MOE) State Key Laboratory of Surface Physicsand Department of PhysicsFudan UniversityShanghai 200433 Key Laboratory of Polar Materials and Devices(MOE) East China Normal UniversityShanghai 200241 Center for Sustainable Chemical Technologies and Department of Chemistry University of BathBath BA2 7AYUK Beijing Computational Science Research Center Beijing 100094

The organic-inorganic hybrid perovskite CH3NH3PbI3 has attracted significant interest for its high performance in converting solar light into electrical power with an efficiency exceeding 20%. Unfortunately, chemical stability is one major challenge in the development of CH3NH3PbI3 solar cells. It was commonly assumed that moisture or oxygen in the environment causes the poor stability of hybrid halide perovskites, however, here we show from the first-principles calculations that the room-temperature tetragonal phase of CH3NH3PbI3 is thermodynamically unstable with respect to the phase separation into CH3NH3I ＋ PbI2, i.e., the disproportionation is exothermic, independent of the humidity or oxygen in the atmosphere. When the structure is distorted to the low-temperature orthorhombie phase, the energetic cost of separation increases, but remains small. Contributions from vibrational and configurational entropy at room temperature have been considered, but the instability of CH3NH3PbI3 is unchanged. When I is replaced by Br or CI, Pb by Sn, or the organic cation CH3NH3 by inorganic Cs, the perovskites become more stable and do not phase-separate spontaneously. Our study highlights that the poor chemical stability is intrinsic to CH3NH3PbI3 and suggests that element-substitution may solve the chemical stability problem in hybrid halide perovskite solar cells.

关键词： NH Pb CH Intrinsic Instability of the Hybrid Halide Perovskite Semiconductor CH3NH3PbI3

Identifying the ground state structures of point defects in solids

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npj Computational Materials 2023年第1期9卷 2095-2105页

作者： Irea Mosquera-Lois Seán R.Kavanagh aron walsh David O.Scanlon Thomas Young Centre and Department of Chemistry University College London20 Gordon StreetLondon WC1H 0AJUK Thomas Young Centre and Department of Materials Imperial College LondonExhibition RoadLondon SW72AZUK

Point defects are a universal feature of *** identification is addressed by combining experimental measurements with theoretical *** standard modelling approach is,however,prone to missing the ground state atomic configurations associated with energy-lowering reconstructions from the idealised crystallographic *** ground states compromise the accuracy of calculated *** address this issue,we report an approach to navigate the defect configurational landscape using targeted bond distortions and *** of our workflow to eight materials(CdTe,GaAs,Sb_(2)S_(3),Sb_(2)Se_(3),CeO_(2),In_(2)O_(3),ZnO,anatase-TiO_(2))reveals symmetry breaking in each host crystal that is not found via conventional local minimisation *** point defect distortions are classified by the associated physico-chemical *** demonstrate the impact of these defect distortions on derived properties,including formation energies,concentrations and charge transition *** work presents a step forward for quantitative modelling of imperfect solids.

关键词： ground distortion solids

Cu_2ZnSnS_4类四元硫族半导体的理论研究--以二元、三元、四元半导体的演化为思路

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物理 2011年第4期40卷 248-258页

作者：陈时友龚新高 aron walsh 魏苏淮复旦大学物质计算科学教育部重点实验室上海200433 华东师范大学极化材料与器件教育部重点实验室上海200241 伦敦大学学院化学系英国伦敦WC1E6BT 美国可再生能源国家实验室美国科罗拉多80401

在过去60多年中,人们对半导体的研究集中在一元、二元和三元半导体方面,最近,出于寻找新型廉价、环保、高效光伏转换材料的需要,Cu2ZnSnS4类Ⅰ2-Ⅱ-Ⅳ- Ⅵ4型四元硫族半导体吸引了人们越来越多的关注,它在光催化和热电等多方面的应用也... 详细信息

在过去60多年中,人们对半导体的研究集中在一元、二元和三元半导体方面,最近,出于寻找新型廉价、环保、高效光伏转换材料的需要,Cu2ZnSnS4类Ⅰ2-Ⅱ-Ⅳ- Ⅵ4型四元硫族半导体吸引了人们越来越多的关注,它在光催化和热电等多方面的应用也不断被发掘.然而,对于这类四元半导体的基本性质,如晶体结构和电子结构,人们知之甚少,很多研究还停留在经验阶段.文章首先简要回顾了这类半导体的由来和在应用方面的最新进展,然后详细介绍了文章作者对这类四元半导体的第一性原理计算研究工作的进展,其中包括:系统研究了这类硫族半导体在从二元向三元再向四元的演化过程中晶体结构和电子能带结构变化的规律,总结了元素成分对其影响的一般趋势,并结合实验结果分析了这类四元半导体晶格结构表征和带隙测量中易于出现的混淆;文章作者还以Cu2ZnSnS4为例,考察了这类四元化合物相对二元、三元化合物的相稳定性和本征缺陷性质.文章介绍的研究结果将为一系列Ⅰ2-Ⅱ-Ⅳ- Ⅵ4型四元半导体的深入研究提供基础.

关键词： Cu2ZnSnS4 四元硫族半导体晶体结构电子结构缺陷第一性原理计算

Low-thermal-budget electrically active thick polysilicon for CMOS-First MEMS-last integration

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Microsystems & Nanoengineering 2024年第3期10卷 395-407页

作者： aron Michael Ian Yao-Hsiang Chuang Chee Yee Kwok Kazuo Omaki UNSW SydneyNSW 2052Australia

Low-thermal-budget,electrically active,and thick polysilicon films are necessary for building a microelectromechanical system(MEMS)on top of a complementary metal oxide semiconductor(CMOS).However,the formation of these polysilicon films is a challenge in this ***,for the first time,the development of in situ phosphorus-doped silicon films deposited under ultrahigh-vacuum conditions(~10^(−9)Torr)using electron-beam evaporation(UHVEE)is *** process results in electrically active,fully crystallized,low-stress,smooth,and thick polysilicon films with low thermal *** crystallographic,mechanical,and electrical properties of phosphorus-doped UHVEE polysilicon films are *** films are compared with intrinsic and boron-doped UHVEE silicon *** spectroscopy,X-ray diffraction(XRD),transmission electron microscopy(TEM)and atomic force microscopy(AFM)are used for crystallographic and surface morphological *** curvature,cantilever deflection profile and resonance frequency measurements are employed to study the mechanical properties of the ***,resistivity measurements are conducted to investigate the electrical properties of the *** vertical,high-aspectratio micromachining of UHVEE polysilicon has been developed.A comb-drive structure is designed,simulated,fabricated,and characterized as an actuator and inertial sensor comprising 20-μm-thick in situ phosphorus-doped UHVEE films at a temperature less than 500℃.The results demonstrate for the first time that UHVEE polysilicon uniquely allows the realization of mechanically and electrically functional MEMS devices with low thermal budgets.

关键词： budget thick thermal

如何提高Cu2ZnSn(S,Se)4电池开路电压(英文)

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如何提高Cu2ZnSn(S,Se)4电池开路电压(英文)

Optimization and Validation of a Simple Spectrophotometric Based DPPH Method for Analysis of Antioxidant Activity in Aerated, Semi-Aerated and Non-Aerated Tea Products

第三届新型太阳能电池学术研讨会

作者：袁振坤陈时友向红军龚新高 aron walsh Ji-Sang Park Ingrid Repins 魏苏淮复旦大学物理系计算物质科学教育部重点实验室华东师范大学极化材料与器件教育部重点实验室 University of Bath

The development of kesterite CuZn Sn(S,Se) thin film solar cells is currently hindered by the large deficit of open-circuit voltage(V),which results from the easy formation of Cu antisite acceptor *** the formation of CuZn defects,especially near the absorber/window interface,is thus critical for the further improvement of kesterite solar *** this paper we show that there is an large disparity between the defects in Cu-and Ag-based kesterite semiconductors,i.e.,the Cu or CuCd acceptor defects have high concentration and are the dominant defects in CuZn Sn(S,Se) or CuCd SnS,but the AgZn acceptor has only a low concentration and the dominant defects are donors in AgZn ***,the Cu-based kesterites always show p-type conductivity,while the Ag-based ones show either intrinsic or weak n-type *** on this defect disparity and calculated band alignment,we propose that the Voc limit of the kesterite solar cells can be overcome by alloying CuZn Sn(S,Se) with AgZn Sn(S,Se),and the composition-graded(Cu,Ag)Zn Sn(S,Se)4 alloys should be ideal light-absorber materials for achieving higher efficiency kesterite solar cells.

关键词： (Cu,Ag)2ZnSn(S,Se)4 开路电压理论计算

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Open Journal of Applied Sciences 2024年第8期14卷 2207-2222页

作者： Simon Mwangi Kingori Sylvester Cheruiyot aron Cheruiyot Kirui Rugema Grace Uwamahoro Agnes Wangui Mwangi Kenya Agricultural and Livestock Research Organization-Tea Research Institute Kericho Kenya Department of Chemistry Egerton University Egerton Kenya Department of Food Science Dedan Kimathi University of Technology Nyeri Kenya Faculty of Food Science Hungarian University of Agriculture and Life Sciences Budapest Hungary

In this study, the simple DPPH UV-spectrophotometric analytical procedures were optimized and validated for the estimation of antioxidant properties in aerated, semi-aerated and non-aerated tea products as per the AOAC guidelines. The method was found to be simple, rapid, accurate and economical in estimating antioxidant properties in the different tea products. A (0.0100 ± 0.0001) g well ground tea sample was extracted directly in 80% v/v methanol in distilled water. The precision of the method had an RSD% of 1.695 with a linear relation equation of Y = 200.7X + 5.25 (r2 = 0.997). The method proved to be a reliable and effective tool in analysis of anti-oxidant properties in varied tea cultivars and their processed products.

关键词： UV-Spectrophotometric Optimized Validated Antioxidant

SARS-CoV-2 RBD and Its Variants Can Induce Platelet Activation and Clearance:Implications for Antibody Therapy and Vaccinations against COVID-19

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Research 2024年第3期2023卷 1-15页

作者： Xiaoying Ma Jady Liang Guangheng Zhu Preeti Bhoria aron A.Shoara Daniel T.MacKeigan Christopher J.Khoury Sladjana Slavkovicl Lisha Lin Danielle Karakas Ziyan Chen Viktor Prifti Zhenze Liu Chuanbin Shen Yuchong Li Cheng Zhang Jiayu Dou Zack Rousseau Jiamin Zhang Tiffany Ni Xi Lei Pingguo Chen Xiaoyu Wu Hamed Shaykhalishahi Samira Mubareka Kim AConnelly Haibo Zhang Ori Rotstein Heyu Ni Department of Laboratory Medicine and Pathobiology University of TorontoTorontoONCanada Department of Laboratory Medicine Keenan Research Centre for Biomedical Science of St.Michael’s HospitalTorontoONCanada Toronto Platelet Immunobiology Group TorontoONCanada Department of Physiology University of TorontoTorontoONCanada CCOA Therapeutics Inc. TorontoONCanada Canadian Blood Services Centre for Innovation TorontoONCanada The State Key Laboratory of Respiratory Disease Guangzhou Institute of Respiratory DiseaseThe First Affiliated Hospital of Guangzhou Medical UniversityGuangzhouGuangdongChina Department of Laboratory Medicine The Second Affliated Hospital of Guangzhou University of Chinese MedicineGuangzhouChina Advanced Pharmaceutics&Drug Delivery Laboratory Leslie Dan Faculty of PharmacyUniversity of TorontoTorontoONCanada Department of Medical Microbiology and Infectious Disease Sunnybrook Health Science CentreToronto ONCanada Department of Medicine University of TorontoTorontoONCanada Division of Cardiology.St.Michael's Hospital TorontoONCanada Department of Anesthesiology and Pain Medicine and Division of Critical Care Medicine University of TorontoTorontoONCanada interdepartmental Division of Critical Care Medicine University of TorontoTorontoONCanada Department of Surgery University of Toronto TorontoONCanada.

The COVID-19 pandemic caused by SARS-CoV-2 virus is an ongoing global health *** cases of COVID-19 and the rare cases of COVID-19 vaccine-induced-thrombotic-thrombocytopenia(VITT)are both associated with thrombosis and thrombocytopenia;however,the underlying mechanisms remain inadequately *** infection and vaccination utilize the spike protein receptor-binding domain(RBD)of *** found that intravenous injection of recombinant RBD caused significant platelet clearance in *** investigation revealed the RBD could bind platelets,cause platelet activation,and potentiate platelet aggregation,which was exacerbated in the Delta and Kappa *** RBD–platelet interaction was partially dependent on theβ3 integrin as binding was significantly reduced inβ3−/−***,RBD binding to human and mouse platelets was significantly reduced with relatedαIIbβ3 antagonists and mutation of the RGD(arginine-glycine-aspartate)integrin binding motif to RGE(arginine-glycine-glutamate).We developed anti-RBD polyclonal and several monoclonal antibodies(mAbs)and identified 4F2 and 4H12 for their potent dual inhibition of RBD-induced platelet activation,aggregation,and clearance in vivo,and SARS-CoV-2 infection and replication in Vero E6 *** data show that the RBD can bind platelets partially thoughαIIbβ3 and induce platelet activation and clearance,which may contribute to thrombosis and thrombocytopenia observed in COVID-19 and *** newly developed mAbs 4F2 and 4H12 have potential not only for diagnosis of SARS-CoV-2 virus antigen but also importantly for therapy against COVID-19.

关键词： Antibody diagnosis vaccine