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Finding stable multi-component materials by combining cluster expansion and crystal structure predictions

npj Computational Materials 2023年第1期9卷 2137-2146页

作者： Adam Carlsson johanna rosen Martin Dahlqvist Materials Design Department of PhysicsChemistryand Biology(IFM)Linköping UniversitySE-58183 LinköpingSweden

A desired prerequisite when performing a quantum mechanical calculation is to have an initial idea of the atomic positions within an approximate crystal *** atomic positions combined should result in a system located in,or close to,an energy ***,designing low-energy structures may be a challenging task when prior knowledge is scarce,specifically for large multi-component systems where the degrees of freedom are close to *** this paper,we propose a method for identification of low-energy crystal structures within multi-component systems by combining cluster expansion and crystal structure predictions with density-functional theory *** structure prediction searches are applied to the Mo_(2)AlB_(2) and Sc2AlB_(2) ternary systems to identify candidate structures,which are subsequently used to explore the quaternary(pseudo-binary)(Mo_(x)Sc_(1–x))2AlB_(2) system through the cluster expansion formalism utilizing the ground-state search ***,we show that utilizing low-energy structures found within the cluster expansion ground-state search as seed structures within crystal structure predictions of(Mo_(x)Sc_(1–x))2AlB_(2) can significantly reduce the computational *** this combined approach,we not only correctly identified the recently discovered Mo_(4/3)Sc_(2/3)AlB_(2) i-MAB phase,comprised of in-plane chemical ordering of Mo and Sc and with Al in a Kagomélattice,but also predict additional low-energy structures at various *** result demonstrates that combining crystal structure prediction with cluster expansion provides a path for identifying low-energy crystal structures in multi-component systems by employing the strengths from both frameworks.

关键词： structure cluster crystal

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Thick Electrodes of a Self-Assembled MXene Hydrogel Composite for High-Rate Energy Storage

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Energy & Environmental Materials 2024年第4期7卷 255-261页

作者： Leiqiang Qin Jianxia Jiang Lintao Hou Fengling Zhang johanna rosen Department of Physics Chemistry and Biology(IFM)LinkEoping UniversityLinkEoping SE-58183Sweden Flexible Electronics Innovation Institute(FEII) Jiangxi Key Laboratory of Flexible ElectronicsJiangxi Science and Technology Normal UniversityNanchang 330013China Guangzhou Key Laboratory of Vacuum Coating Technologies and New Energy Materials Physics DepartmentJinan UniversityGuangzhou 510632China

Supercapacitors based on two-dimensional MXene(Ti_(3)C_(2)T_(z))have shown extraordinary performance in ultrathin electrodes with low mass loading,but usually there is a significant reduction in high-rate performance as the thickness increases,caused by increasing ion diffusion *** limitations include restacking of the nanosheets,which makes it challenging to realize the full potential of these electrode ***,we demonstrate the design of a vertically aligned MXene hydrogel composite,achieved by thermal-assisted self-assembled gelation,for high-rate energy *** highly interconnected MXene network in the hydrogel architecture provides very good electron transport properties,and its vertical ion channel structure facilitates rapid ion *** resulting hydrogel electrode show excellent performance in both aqueous and organic electrolytes with respect to high capacitance,stability,and high-rate capability for up to 300μm thick electrodes,which represents a significant step toward practical applications.

关键词： energy storage high-rate hydrogel MXene self-assemble

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Colorless-to-colorful switching of electrochromic MXene by reversible ion insertion

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Nano Research 2022年第4期15卷 3587-3593页

作者： Jianxia Jiang Leiqiang Qin Joseph Halim Per O.Å.Persson Lintao Hou johanna rosen Guangzhou Key Laboratory of Vacuum Coating Technologies and New Energy Materials Physics DepartmentJinan UniversityGuangzhou 510632China Department of Physics Chemistry and Biology(IFM)Linköping UniversityLinköping SE-58183Sweden

Electrochromic(EC)materials that change color with voltage have been widely studied for use in dynamic ***,colorless-to-colorful switching with high contrast ratio is generically unattainable,especially for colorless-to-black electrochromic materials with an ultrahigh contrast ratio over the entire visible *** this work,we developed Nb_(1.33)C MXene-based dynamic windows with colorless-to-black switching of up to 75%reversible change in transmittance from 300 to 1,500 *** exploring the electrochromic effects of different electrolytes through in situ optical changes and electrochemical quartz crystal microbalance(EQCM),it is found that electrochromic behavior is greatly influenced by the extent of reversible Li^(+)insertion/deinsertion between the two-dimensional Nb_(1.33)C MXene *** addition,a colorless-to-black EC device based on Nb_(1.33)C with an overall integrated contrast ratio over 80%was successfully constructed by a solution-processable spin coating *** work enables a simple route to fabricate MXene-based high-performance electrochromic smart windows,which is important for further expanding the application of MXenes to optoelectronic and photonic applications.

关键词： MXenes electrochromic materials colorless-to-black switching high contrast ratio reversible Li^(+)insertion

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Drawing highly ordered MXene fibers from dynamically aggregated hydrogels

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Nano Research 2024年第11期17卷 9815-9821页

作者： Shengyang Zhou Xuan Li Yilin Zhang Joseph Halim Chao Xu johanna rosen Maria Strømme College of Materials Science and Engineering Sichuan University Chengdu 610065 China Nanotechnology and Functional Materials Department of Materials Sciences and Engineering The Ångström Laboratory Uppsala University Uppsala 751 03 Sweden Materials Design Department of Physics Chemistry and Biology (IFM) Linköping University Linköping 581 83 Sweden

Assembly of two-dimensional (2D) nanomaterials into well-organized architectures is pivotal for controlling their function and enhancing performance. As a promising class of 2D nanomaterials, MXenes have attracted significant interest for use in wearable electronics due to their unique electrical and mechanical properties. However, facile approaches for fabricating MXenes into macroscopic fibers with controllable structures are limited. In this study, we present a strategy for easily spinning MXene fibers by incorporating polyanions. The introduction of poly(acrylic acid) (PAA) into MXene colloids has been found to alter MXene aggregation behavior, resulting in a reduced concentration threshold for lyotropic liquid crystal phase. This modification also enhances the viscosity and shear sensitivity of MXene colloids. Consequently, we were able to draw continuous fibers directly from the gel of MXene aggregated with PAA. These fibers exhibit homogeneous diameter and high alignment of MXene nanosheets, attributed to the shear-induced long-range order of the liquid crystal phase. Furthermore, we demonstrate proof-of-concept applications of the ordered MXene fibers, including textile-based supercapacitor, sensor and electrical thermal management, highlighting their great potential applied in wearable electronics. This work provides a guideline for processing 2D materials into controllable hierarchical structures by regulating aggregation behavior through the addition of ionic polymers.

关键词： two-dimensional(2D)materials liquid crystal phase fiber spinning wearable electronics

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MXene-based symmetric supercapacitors with high voltage and high energy density

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Materials Reports(Energy) 2022年第1期2卷 105-111页

作者： Wei Zheng Joseph Halim Per O.Å.Persson johanna rosen Michel W.Barsoum Department of Physics Chemistry and Biology(IFM)Linkoping University58183LinkopingSweden Department of Materials Science and Engineering Drexel University19104PhiladelphiaPAUSA

MXene-based aqueous symmetric supercapacitors(SSCs)are attractive due to their good rate performances and green ***,it remains a challenge to reach voltages much over 1.2 V,which significantly diminishes their energy ***,we report on Mo_(1.33)CTz MXene-based SSCs possessing high voltages in a 19.5 M LiCl *** from the vacancy-rich structure and high stable potential window of Mo_(1.33)CTz,the obtained SSCs deliver a maximum energy density of>38.2 mWh cm^(-3) at a power density of 196.6 mW cm^(-3) under an operating voltage of 1.4 V,along with excellent rate performance and impressive cycling *** highly concentrated LiCl electrolyte is also applicable to Ti_(3)C_(2)Tz,the most widely studied MXene,achieving a maximum energy density of>41.3 mWh cm^(-3) at a power density of 165.2 mW cm^(-3) with an operating voltage of 1.8 *** drop in energy density with increasing power in the Ti_(3)C_(2)Tz cells was steeper than for the Mo-based *** work provides a roadmap to develop superior SSCs with high voltages and high energy densities.

关键词： MXene Symmetric supercapacitor High voltage High energy density Highly concentrated electrolyte

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Role of chloride on the instability of blue emitting mixed‑halide perovskites

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Frontiers of Optoelectronics 2023年第4期16卷 61-70页

作者： Max Karlsson Jiajun Qin Kaifeng Niu Xiyu Luo johanna rosen Jonas Björk Lian Duan Weidong Xu Feng Gao Department of Physics Chemistry and Biology(IFM)Linköping UniversityLinköpingSweden Key Lab of Organic Optoelectronics and Molecular Engineering of Ministry of Education Department of ChemistryTsinghua UniversityBeijing 100084China Frontiers Science Center for Flexible Electronics Xi’an Institute of Flexible Electronics(IFE)Northwestern Polytechnical UniversityXi’an 710072China

Although perovskite light-emitting diodes(PeLEDs)have seen unprecedented development in device efciency over the past decade,they sufer signifcantly from poor operational *** is especially true for blue PeLEDs,whose operational lifetime remains orders of magnitude behind their green and red ***,we systematically investigate this efciency-stability discrepancy in a series of green-to blue-emitting PeLEDs based on mixed Br/*** fnd that chloride incorporation,while having only a limited impact on efciency,detrimentally afects device stability even in small *** lifetime drops exponentially with increasing Cl-content,accompanied by an increased rate of change in electrical properties during *** ascribe this phenomenon to an increased mobility of halogen ions in the mixed-halide lattice due to an increased chemically and structurally disordered landscape with reduced migration *** results indicate that the stability enhancement for PeLEDs might require diferent strategies from those used for improving efciency.

关键词： Ion migration Blue electroluminescence Mixed halide perovskites

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Pseudocapacitive Heteroatom-Doped Carbon Cathode for Aluminum-Ion Batteries with Ultrahigh Reversible Stability

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Energy & Environmental Materials 2024年第5期7卷 150-159页

作者： Jiahui Li Jehad KEl-Demellawi Guan Sheng Jonas Björk Fanshuai Zeng Jie Zhou Xiaxia Liao Junwei Wu johanna rosen Xingjun Liu Husam N.Alshareef Shaobo Tu School of Physics and Materials Science Nanchang University999 Xuefu RoadHonggutan DistrictNanchang 330031China School of Materials Science and Engineering and Institute of Materials Genome and Big DataHarbin Institute of TechnologyShenzhen 518055China KAUST Upstream Research Center(KURC) EXPEC-ARCSaudi AramcoThuwal 23955Saudi Arabia Materials Design Division Department of PhysicsChemistry and Biology(IFM)Linköping UniversitySE-58183LinköpingSweden Physical Science and Engineering(PSE)Division King Abdullah University of Science and TechnologyThuwal 23955Saudi Arabia

Aluminum(Al)-ion batteries have emerged as a potential alternative to conventional ion batteries that rely on less abundant and costly materials like ***,given the nascent stage of advancement in Al-ion batteries(AIBs),attaining electrode materials that can leverage both intercalation capacity and structural stability remains ***,we demonstrate a C3N4-derived layered N,S heteroatom-doped carbon,obtained at different pyrolysis temperatures,as a cathode material for AIBs,encompassing the diffusion-controlled intercalation and surface-induced capacity with ultrahigh *** developed layered N,S-doped corbon(N,S-C)cathode,synthesized at 900℃,delivers a specific capacity of 330 mAhg^(-1)with a relatively high coulombic efficiency of~85%after 500 cycles under a current density of 0.5 A g^(-1).Owing to its reinforced adsorption capability and enlarged interlayer spacing by doping N and S heteroatoms,the N,S-C900 cathode demonstrates outstanding energy storage capacity with excellent rate performance(61 mAhg^(-1)at 20 A g^(-1))and ultrahigh reversibility(90 mAhg^(-1)at 5Ag^(-1)after 10000cycles).

关键词： 2D carbon adsorption energy heteroatoms-doping high capacity long cycling life

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基于A位元素置换策略合成新型MAX相材料Ti_3ZnC_2

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无机材料学报 2019年第1期34卷 60-64页

作者：李勉李友兵罗侃 LU Jun EKLUND Per PERSSON Per rosen johanna HULTMAN Lars 都时禹黄政仁黄庆中国科学院宁波工业技术与工程研究所核能材料工程实验室(筹) 宁波315201 Department of Physics Chemistry and Biology (IFM) Link?ping University

MAX相材料是一类兼具金属和陶瓷特性的三元层状材料,在高温导电、耐磨、耐腐蚀和耐辐照损伤等方面性能优异。目前已经合成出的MAX相材料已有70余种,但A位元素一直局限在ⅢA和ⅣA主族元素,如Al、Si、Ga等,而以副族元素占据A位的MAX相鲜... 详细信息

MAX相材料是一类兼具金属和陶瓷特性的三元层状材料,在高温导电、耐磨、耐腐蚀和耐辐照损伤等方面性能优异。目前已经合成出的MAX相材料已有70余种,但A位元素一直局限在ⅢA和ⅣA主族元素,如Al、Si、Ga等,而以副族元素占据A位的MAX相鲜有报道。本研究以Ti_3AlC_2为前驱体,利用熔盐中的A位置换反应,制备出了A位为Zn元素的全新MAX相材料Ti_3ZnC_2。结合X射线衍射、扫描电子显微镜和透射电子显微镜等分析手段对Ti_3ZnC_2的成分和结构进行了确认,并通过密度泛函理论对Ti_3ZnC_2的结构稳定性和晶格参数进行了确定。进一步通过热力学计算对Fe、Co、Ni、Cu等几种元素的A位置换反应进行了预测,发现采用这几种元素的氧化物进行置换反应在热力学上也都具有可行性。本研究所提出的元素置换策略是在保持MAX相六方层状晶体结构的基础上,利用Al、Zn在高温下形成共晶产物实现Zn原子向A层内的迁移,而熔盐介质的存在促进了反应动力学。本方法巧妙地避免了MAX相传统合成过程中竞争相的形成,如M-A合金相,因此可以用于探索更多未知的MAX相材料。

关键词： MAX相置换反应 Ti3ZnC2

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三元层状材料结构调控及性能研究进展

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无机材料学报 2023年第8期38卷 845-884页

作者：丁浩明李勉李友兵陈科肖昱琨周洁陶泉争 johanna rosen 尹航柏跃磊张毕堃孙志梅王俊杰张一鸣黄振莺张培根孙正明韩美康赵双王晨旭黄庆中国科学院宁波材料技术与工程研究所先进能源材料工程实验室宁波315201 中国科学院大学北京101408 宁波杭州湾新材料研究院宁波315336 林雪平大学物理、化学和生物学系瑞典林雪平SE-58183 哈尔滨工业大学特种环境复合材料技术国防科技重点实验室/复合材料与结构研究所哈尔滨150001 北京航空航天大学材料科学与工程学院北京100191 西北工业大学材料学院西安710072 北京交通大学机械与电子控制工程学院北京100044 东南大学材料科学与工程学院南京211189 复旦大学光电研究院和上海市智能光电与感知前沿科学研究基地上海200433 北京大学核物理与核技术国家重点实验室北京100871

MAX/MAB相是一类非范德华三元层状材料,具有丰富的元素组成和晶体结构,兼具陶瓷和金属的物理性质,在高温、强腐蚀、辐照等极端环境中极具应用潜力。近年来,由MAX/MAB相衍生的二维(2D)材料(MXene和MBene)在材料物理与材料化学领域引起了... 详细信息

MAX/MAB相是一类非范德华三元层状材料,具有丰富的元素组成和晶体结构,兼具陶瓷和金属的物理性质,在高温、强腐蚀、辐照等极端环境中极具应用潜力。近年来,由MAX/MAB相衍生的二维(2D)材料(MXene和MBene)在材料物理与材料化学领域引起了广泛兴趣,已经成为继石墨烯和过渡金属硫族化合物之后最受关注的二维范德华材料。MAX/MAB相材料结构调控不仅对这类非范德华层状材料本征性能产生重要影响,而且对其衍生的二维范德华材料结构功能特性研究也具有重要价值。本文归纳和总结了MAX/MAB相层状材料在结构调控、理论计算和应用基础研究等方向的最新科研进展,并展望了该类层状材料未来发展方向。

关键词： MAX相 MAB相二维过渡金属碳氮化物结构调控理论计算综述

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