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Computational strategies for design and discovery of nanostructured thermoelectrics

npj Computational Materials 2019年第1期5卷 645-654页

作者： Shiqiang Hao Vinayak P.Dravid mercouri g.kanatzidis Christopher Wolverton Department of Materials Science and Engineering Northwestern UniversityEvanstonIL 60208USA Department of Chemistry Northwestern UniversityEvanstonIL 60208USA

The contribution of theoretical calculations and predictions in the development of advanced high-performance thermoelectrics has been increasingly significant and has successfully guided experiments to understand as well as achieve record-breaking *** this review,recent developments in high-performance nanostructured bulk thermoelectric materials are discussed from the viewpoint of theoretical *** effective emerging strategy for boosting thermoelectric performance involves minimizing electron scattering while maximizing heat-carrying phonon scattering on many length *** present several important strategies and key examples that highlight the contributions of first-principles-based calculations in revealing the intricate but tractable relationships for this synergistic optimization of thermoelectric *** integrated optimization approach results in a fourfold design strategy for improved materials:(1)a significant reduction of the lattice thermal conductivity through multiscale hierarchical architecturing,(2)a large enhancement of the Seebeck coefficient through intramatrix electronic band convergence engineering,(3)control of the carrier mobility through band alignment between the host and second phases,and(4)design of intrinsically low-thermal-conductivity materials by maximizing vibrational anharmonicity and acoustic-mode gruneisen *** combined effects serve to enhance the power factor while reducing the lattice thermal *** review provides an improved understanding of how theory is impacting the current state of this field and helps to guide the future search for high-performance thermoelectric materials.

关键词： vibrational breaking synergistic

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Lattice dynamics and thermoelectric properties of diamondoid materials

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Interdisciplinary Materials 2024年第1期3卷 5-28页

作者： Hongyao Xie Li‐Dong Zhao mercouri g.kanatzidis School of Materials Science and Engineering Beihang UniversityBeijingChina Department of Chemistry Northwestern UniversityEvanstonIllinoisUSA

The diamondoid compounds are a large family of important semiconductors,which possess various unique transport properties and had been widely investigated in the fields of photoelectricity and nonlinear *** a significantly long period of time,diamondoid materials were not given much attention in the field of ***,this changed when a series of diamondoid compounds showed a thermoelectric figure of merit(ZT)greater than *** discovery sparked considerable interest in further exploring the thermoelectric properties of diamondoid *** review aims to provide a comprehensive view of our current understanding of thermal and electronic transport in diamondoid materials and stimulate their development in thermoelectric *** present a collection of recent discoveries concerning the lattice dynamics and electronic structure of diamondoid *** review the underlying physics responsible for their unique electrical and phonon transport ***,we provide insights into the advancements made in the field of thermoelectricity for diamondoid materials and the corresponding strategies employed to optimize their ***,we emphasize the challenges that lie ahead and outline potential avenues for future research in the domain of diamondoid thermoelectric materials.

关键词： diamondoid compounds electronic properties thermal conductivity thermoelectric materials

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Accelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity

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npj Computational Materials 2021年第1期7卷 747-759页

作者： Koushik Pal Yi Xia Jiahong Shen Jiangang He Yubo Luo mercouri g.kanatzidis Chris Wolverton Department of Materials Science and Engineering Northwestern UniversityEvanstonILUSA Department of Chemistry Northwestern UniversityEvanstonILUSA

The development of efficient thermal energy management devices such as thermoelectrics and barrier coatings often relies on compounds having low lattice thermal conductivity(κl).Here,we present the computational discovery of a large family of 628 thermodynamically stable quaternary chalcogenides,AMM′Q_(3)(A=alkali/alkaline earth/post-transition metals;M/M′=transition metals,lanthanides;Q=chalcogens)using high-throughput density functional theory(DFT)*** validate the presence of lowκl in these materials by calculatingκl of several predicted stable compounds using the Peierls–Boltzmann transport *** analysis reveals that the lowκl originates from the presence of either a strong lattice anharmonicity that enhances the phononscatterings or rattler cations that lead to multiple scattering channels in their crystal *** thermoelectric calculations indicate that some of the predicted semiconductors may possess high energy conversion efficiency with their figure-of-merits exceeding 1 near 600 *** predictions suggest experimental research opportunities in the synthesis and characterization of these stable,low κ_(l) compounds.

关键词： lattice thermal quaternary

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Achieving Enhanced Thermoelectric Performance in Multiphase Materials

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Accounts of Materials Research 2022年第2期3卷 237-246页

作者： Ning Jia Xian Yi Tan Jianwei Xu Qingyu Yan mercouri g.kanatzidis School of Materials Science and Engineering Nanyang Technological UniversitySingapore 639798 Institute of Materials Research and Engineering Singapore 138634 Department of Chemistry Northwestern UniversityEvanstonIllinois 60208United States

CONSPECTUS:Thermoelectric(TE)devices enable direct solid-state energy conversion from heat to electricity and vice versa,thereby showing great potential in warranting the supply of sustainable energy and mitigating the potentially catastrophic effects of climate ***,as a clean-energy-generation technology,TE materials have received tremendous research efforts in both industrial and academic communities for applications in the recovery of ubiquitous low-grade waste *** high efficiency in TE materials is an ongoing pursuit of the TE research community,considering approximately 90%of all waste heat in the USA comes from medium-temperature(e.g.,from 573 to 873 K)heat ***,synergistic enhancements in the figures-of-merit(ZT)are still highly desired and remain a key task for improving commercial applications of TE materials.

关键词： thereby pursuit enable

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Measuring nano-scale thermal conductivity

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National Science Review 2018年第1期5卷 2-2页

作者： Li-Dong Zhao mercouri g.kanatzidis School of Materials Science and Engineering Beihang University Department of Chemistry Northwestern University

Materials with low thermal conductivity are key to achieving high thermoelectric performance[1],which in turn can enable technologies that directly and efficiently convert heat to electrical energy and vice *** recent breakthrough developments in the field of thermoelectrics,it has been shown that heterogeneous composite materials with multiple phases on the nano-and microscales can achieve very high dimensionless figures of merit(ZT)[2].Therefore,it is of high interest in understanding the ther-

关键词： Measuring nano-scale thermal conductivity

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Regulating off-centering distortion maximizes photoluminescence in halide perovskites

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National Science Review 2021年第9期8卷 60-67页

作者： Xujie Lu Constantinos Stoumpos Qingyang Hu Xuedan Ma Dongzhou Zhang Songhao guo Justin Hoffman Kejun Bu Xiaofeng guo Yingqi Wang Cheng Ji Haijie Chen Hongwu Xu Quanxi Jia Wenge Yang mercouri g.kanatzidis Ho-Kwang Mao Center for High Pressure Science and Technology Advanced Research Department of Chemistry Northwestern University Department of Materials Science and Technology Voutes Campus University of Crete Center for Nanoscale Materials Argonne National Laboratory Partnership for Extreme Crystallography University of Hawaii at Manoa Department of Chemistry and Alexandra Navrotsky Institute for Experimental Thermodynamics Washington State University Earth and Environmental Sciences Division Los Alamos National LaboratoryLos Alamos Department of Materials Design and Innovation University at Buffalo The State University of New York

Metal halide perovskites possess unique atomic and electronic configurations that endow them with high defect tolerance and enable high-performance photovoltaics and optoelectronics. Perovskite light-emitting diodes have achieved an external quantum efficiency of over 20%. Despite tremendous progress,fundamental questions remain, such as how structural distortion affects the optical properties. Addressing their relationships is considerably challenging due to the scarcity of effective diagnostic tools during structural and property tuning as well as the limited tunability achievable by conventional methods. Here,using pressure and chemical methods to regulate the metal off-centering distortion, we demonstrate the giant tunability of photoluminescence (PL) in both the intensity (>20 times) and wavelength(>180 nm/gPa) in the highly distorted halide perovskites [CH3NH3geI3, HC(NH2)2geI3, and Cs ge I3].Using advanced in situ high-pressure probes and first-principles calculations, we quantitatively reveal a universal relationship whereby regulating the level of off-centering distortion towards 0.2 leads to the best PL performance in the halide perovskites. By applying this principle, intense PL can still be induced by substituting CH3NH~3+with Cs~+to control the distortion in (CH3NH3)1-xCsxgeI3, where the chemical substitution plays a similar role as external pressure. The compression of a fully substituted sample of Csge I3further tunes the distortion to the optimal value at 0.7 gPa, which maximizes the emission with a10-fold enhancement. This work not only demonstrates a quantitative relationship between structural distortion and PL property of the halide perovskites but also illustrates the use of knowledge gained from high-pressure research to achieve the desired properties by ambient methods.

关键词： halide perovskites high pressure off-centering distortion optical properties lone-pair electrons quantitative relationship

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大尺寸高质量非铅钙钛矿单晶高灵敏稳定X射线成像

大尺寸高质量非铅钙钛矿单晶高灵敏稳定X射线成像

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第七届新型太阳能电池材料科学与技术学术研讨会

作者：刘渝城徐卓杨周张云霞 mercouri g.kanatzidis 刘生忠陕西师范大学材料科学与工程学院 Northwestern University department of Chemistry 中国科学院大连化学物理研究所

开发了一种可以减少成核位点和有效控制成核数量的晶体生长策略生长了大小为26×26×8 mm的0D结构、铋基(CHNH)BiI高质量类钙钛矿单晶。实验表明,该0D结构无铅MABiI单晶中具有极低的离子迁移率,高的体电阻(3.74×10Ωcm),大的载流子迁... 详细信息

开发了一种可以减少成核位点和有效控制成核数量的晶体生长策略生长了大小为26×26×8 mm的0D结构、铋基(CHNH)BiI高质量类钙钛矿单晶。实验表明,该0D结构无铅MABiI单晶中具有极低的离子迁移率,高的体电阻(3.74×10Ωcm),大的载流子迁移率寿命乘积值(μτ=2.87×10 cm V),高的X射线吸收系数和优异的稳定性。由于以上这些优异的性质,使用该无铅单晶制备的垂直结构X射线探测器在60 V mm的电场下具有高达1947μC gyair cm的灵敏度,该灵敏度超过商业化α-Se探测器(20μC gyair cm)的97倍;和非常低的探测限(83 ngys),该探测限的剂量比常规医疗诊断剂量标准(5.5μgyair s)低66倍。此外,单晶X射线探测器具有短的响应时间(23.3 ms),最低的基线漂移(5.0×100 nA cm s V)和最佳的X射线探测稳定性,这有利于开发出一种低X射线剂量、高分辨率的X射线甄别系统。结合大尺寸、稳定、低离子迁移和高的X射线响应,首次实现了0D维结构非铅类钙钛矿单晶高分辨X射线成像。

关键词：钙钛矿大尺寸单晶 X射线成像

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