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Electronic origin of the unusual thermal properties of copper-based semiconductors:The s-d coupling-induced large phonon anharmonicity

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Science China(Physics,Mechanics & Astronomy) 2023年第7期66卷 112-119页

作者： Kaike Yang Huai Yang Yujia Sun Zhongming Wei Jun Zhang Ping-Heng Tan Jun-Wei Luo Shu-Shen Li Su-Huai Wei Hui-Xiong Deng State Key Laboratory of Superlattices and Microstructures Institute of SemiconductorsChinese Academy of SciencesBeijing 100083China Key Laboratory of Low-Dimensional Quantum Structures and Quantum Control of Ministry of Education Key Laboratory for Matter Microstructure and Function of Hunan ProvinceSynergetic Innovation Center for Quantum Effects and ApplicationsDepartment of PhysicsHunan Normal UniversityChangsha 410081China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China Beijing Computational Science Research Center Beijing 100193China

Copper(Cu)-based materials(such as cuprates,Cu chalcogenides,and Cu halides)often exhibit unusual properties such as superconductivity,ultralow thermal conductivity,and superionicity.However,the electronic origin of these unusual behaviors remains elusive.In this study,we demonstrate that the high-lying occupied 3d orbital of Cu causes a strong s-d coupling with its unoccupied 4s state when local symmetry is reduced.This leads to strong phonon anharmonicity and is responsible for these intriguing properties.For example,during thermal transport,symmetry-controlled s-d coupling can substantially lower the lattice potential barrier,thereby enhancing the anharmonicity and scattering between phonons and ultimately significantly reducing lattice thermal conductivity.We confirmed this understanding with Raman spectra measurements,which demonstrated a remarkable red shift in the phonon vibrational frequency with an increase in the temperature of Cu-based semiconductors.Our study shows that the cause of phonon anharmonicity is related to the fundamental electronic structures,which can also explain other unusual physical properties of the Cu compounds.

关键词： anharmonicity copper-based semiconductor electronic structure thermal conductivity

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anharmonicity induced thermal modulation in stressed graphene

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Science China(Physics,Mechanics & Astronomy) 2017年第7期60卷 48-52页

作者： Jian Jun Jiang Wei Cheng Fu Ji Ge Chen Hong Zhao Department of Physics and Institute of Theoretical Physics and Astrophysics Xiamen University Division of Interfacial Water and Key Laboratory of Interfacial Physics and Technology Shanghai Institute of Applied PhysicsChinese Academy of Sciences

Thermal properties are essentially decided by atomic geometry and thus stress is the most direct way for manipulating. In this paper, we investigate stress modulation of thermal conductivity of graphene by molecular dynamics simulations and discuss the underlying microscopic mechanism. It is found that thermal conductivity of flexural-free graphene increases with compression and decreases with strain, while thermal conductivity of flexural-included graphene decreases with both compression and strain. Such difference in thermal behavior originates from the changes in the anharmonicity of the interatomic potential, where the wrinkle scattering is responsible for the thermal conductivity diminishment in flexural-included graphene under strain. By comparing the results obtained from the Tersoff and AIREBO potentials, it is revealed that the degree of the symmetry of interatomic potential determines the thermal conductivity variation of graphene. Our results indicate that the symmetry of interatomic potential should be taken into careful consideration in constructing the lattice model of graphene.

关键词： graphene heat conduction thermal modulation stressed graphene anharmonicity

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Strong anharmonicity-assisted low lattice thermal conductivities and high thermoelectric performance in double-anion Mo_(2)AB_(2)(A=S,Se,Te;B=Cl,Br,I)semiconductors

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Chinese Physics B 2023年第10期32卷 600-608页

作者：廖海俊黄乐谢兴董华锋吴福根孙志鹏李京波 School of Materials and Energy Guangdong University of TechnologyGuangzhou 510006China Guangdong Provincial Key Laboratory of Information Photonics Technology Guangdong University of TechnologyGuangzhou 510006China School of Physics and Optoelectronic Engineering Guangdong University of TechnologyGuangzhou 510006China School of Physics and Electronics Hunan Key Laboratory for Super-microstructure and Ultrafast ProcessCentral South UniversityChangsha 410083China College of Optical Science and Engineering Zhejiang UniversityHangzhou 310027China

The thermoelectric properties of layered Mo_(2)AB_(2)(A=S,Se,Te;B=Cl,Br,I)materials are systematically investigated by first-principles approach.Soft transverse acoustic modes and direct Mo d–Mo d couplings give rise to strong anharmonicities and low lattice thermal conductivities.The double anions with distinctly different electronegativities of Mo_(2)AB_(2)monolayers can reduce the correlation between electron transport and phonon scattering,and further benefit much to their good thermoelectric properties.Thermoelectric properties of these Mo_(2)AB_(2)monolayers exhibit obvious anisotropies due to the direction-dependent chemical bondings and transport properties.Furthermore,their thermoelectric properties strongly depend on carrier type(n-type or p-type),carrier concentration and temperature.It is found that n-type Mo_(2)AB_(2)monolayers can be excellent thermoelectric materials with high electric conductivity,σ,and figures of merit,ZT.Choosing the types of A and B anions of Mo_(2)AB_(2)is an effective strategy to optimize their thermoelectric performance.These results provide rigorous understanding on thermoelectric properties of double-anions compounds and important guidance for achieving high thermoelectric performance in multi-anion compounds.

关键词： thermoelectricity anharmonicity lattice thermal conductivity anisotropy first-principles calculations

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Phonon anharmonicity:a pertinent review of recent progress and perspective

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Science China(Physics,Mechanics & Astronomy) 2021年第11期64卷 10-43页

作者： Bin Wei Qiyang Sun Chen Li Jiawang Hong Henan Key Laboratory of Materials on Deep-Earth Engineering School of Materials Science and EngineeringHenan Polytechnic UniversityJiaozuo 454000China School of Aerospace Engineering Beijing Institute of TechnologyBeijing 100081China Department of Mechanical Engineering University of CaliforniaRiversideRiverside CA 92521USA Materials Science and Engineering University of CaliforniaRiversideRiverside CA 92521USA

Anharmonic lattice vibrations play pivotal roles in the thermal dynamics in condense matters and affect how the atoms interact and conduct heat.An in-depth understanding of the microscopic mechanism of phonon anharmonicity in condensed systems is critical for developing better functional and energy materials.In recent years,various novel behaviors in condense matters driven by phonon anharmonic effects were discovered,such as soft mode phase transition,negative thermal expansion(NTE),multiferroicity,ultralow thermal conductivity(κ),high thermal resistance,and high-temperature superconductivity.These properties have endowed anharmonicity with many promising applications and provided remarkable opportunities for developing“anharmonicity Engineering”-regulating heat transport towards excellent performance in materials.In this work,we review the recent development of studies on phonon anharmonic effect and summarize its origin,mechanism,research methods,and applications.Besides,the remaining challenges,future trends,and prospects of phonon anharmonicity are also discussed.

关键词： phonon phonon anharmonicity thermodynamics inelastic neutron/X-ray scattering

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Tunable anharmonicity versus high-performance thermoelectrics and permeation in multilayer(GaN)_(1-x)(ZnO)_(x)

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Chinese Physics B 2022年第7期31卷 461-468页

作者：梁汉普段益峰 School of Materials and Physics China University of Mining and TechnologyXuzhou 221116China

Nonisovalent(GaN)_(1-x)(ZnO)_(x)alloys are more technologically promising than their binary counterparts because of the abruptly reduced band gap.Unfortunately,the lack of two-dimensional(2D)configurations as well as complete stoichiometries hinders to further explore the thermal transport,thermoelectrics,and adsorption/permeation.We identify that multilayer(GaN)_(1-x)(ZnO)_(x)stabilize as wurtzite-like Pm-(GaN)_(3)(ZnO)_(1),Pmc2_(1)-(Ga N)_(1)(ZnO)_(1),P3m1-(GaN)_(1)(ZnO)_(2),and haeckelite C2/m-(GaN)_(1)(ZnO)_(3)via structural searches.P3m1-(GaN)_(1)(ZnO)_(2)shares the excellent thermoelectrics with the figure of merit ZT as high as 3.08 at 900 K for the p-type doping due to the ultralow lattice thermal conductivity,which mainly arises from the strong anharmonicity by the interlayer asymmetrical charge distributions.The p–d coupling is prohibited from the group theory in C2/m-(Ga N)_(1)(ZnO)_(3),which thereby results in the anomalous band structure versus Zn O composition.To unveil the adsorption/permeation of H^(+),Na^(+),and OH^(-)ions in AA-stacking configurations,the potential wells and barriers are explored from the Coulomb interaction and the ionic size.Our work is helpful in experimental fabrication of novel optoelectronic and thermoelectric devices by 2D(GaN)_(1-x)(ZnO)_(x)alloys.

关键词： thermal transport anharmonicity thermoelectricity nonisovalent alloys

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Phonon engineering significantly reducing thermal conductivity of thermoelectric materials: a review

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Rare Metals 2023年第9期42卷 2825-2839页

作者： Chuan-Dong Zhou Bo Liang Wen-Jie Huang Jacques-Guillaume Noudem Xiao-Jian Tan Jun Jiang State Key Laboratory of Metastable Materials Science and Technology Yanshan UniversityQinhuangdao066004China ENSICAEN UNICEFCNRSCRISMATNormandie UniversityNormandie14000CaenFrance Ningbo Institute of Materials Technology and Engineering Chinese Academy of SciencesNingbo315201China

Lattice thermal conductivity, κL, is a fundamental parameter for evaluating the performance of thermoelectric materials. However, the predicted value of κL based on the Debye dispersion model is often overestimated compared with the experimentally determined value.Many researchers have attempted to modify the theoretical model and have sought more reliable results. In this review,the recent progress in the study of phonon dispersion models is summarized and we propose that the lattice thermal conductivity can be most accurately determined by using the modified sinusoidal phonon dispersion model.Moreover, experimental methods that have the potential to reduce a thermoelectric material's κLare reviewed, for example, methods that generate standing waves or anharmonic lattice vibrations. A high concentration of standing waves and anharmonic lattice vibrations can effectively suppress excessive κL. Finally, this review presents the challenges of sinusoidal phonon dispersion when applied to real materials, which are often complicated and therefore time-consuming, especially when dealing with material defects.

关键词： Thermoelectric Lattice thermal conductivity Sinusoidal phonon dispersion model Standing wave anharmonicity

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量子计算机辅助设计先进的超导量子比特:Plasmonium

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Science Bulletin 2023年第15期68卷 1625-1631,M0004页

作者：刘丰铭王粲陈明城陈贺李少炜尚仲夏应翀王建文霍永恒彭承志朱晓波陆朝阳潘建伟 Hefei National Research Center for Physical Sciences at the Microscale and Department of Modern Physics University of Science and Technology of ChinaHefei 230026China Shanghai Branch CAS Centre for Excellence and Synergetic Innovation Centre in Quantum Information and Quantum Physics University of Science and Technology of ChinaShanghai 201315China Shanghai Research Center for Quantum Sciences Shanghai 201315China

复杂的超导量子电路可以用来设计对噪声免疫的量子比特,但其复杂性可能会超出经典计算机所具备的模拟能力.在这种情况下,可以借助量子计算机来对其进行高效的模拟.在这项工作中,作者展示了在基于transmon比特的量子计算机上,利用变分量... 详细信息

复杂的超导量子电路可以用来设计对噪声免疫的量子比特,但其复杂性可能会超出经典计算机所具备的模拟能力.在这种情况下,可以借助量子计算机来对其进行高效的模拟.在这项工作中,作者展示了在基于transmon比特的量子计算机上,利用变分量子算法模拟一种超导量子电路,并且基于此设计了一种新的量子比特“Plasmonium”,它工作在等离子体跃迁区域.文中展示的Plasmonium量子比特展示出了较高的两比特门保真度99.58(3)%.相比于transmon比特,它具有更小的物理尺寸和更大的非谐性.这些特征使得Plasmonium可以成为制造多比特量子处理器强有力的候选者.这项研究结果证实了利用量子计算机辅助设计更先进的量子处理器的可能性.

关键词： Quantum simulation Quantum computer-aided design Variational quantum algorithm Superconducting qubit anharmonicity

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Normal thermal conduction in lattice models with asymmetric harmonic interparticle interactions

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Chinese Physics B 2013年第7期22卷 28-31页

作者：钟毅张勇王矫赵鸿 Department of Physics Institute of Theoretical Physics and AstrophysicsXiamen University

We study the thermal conduction behaviors of one-dimensional lattice models with asymmetric harmonic interparticle interactions. Normal thermal conductivity that is independent of system size is observed when the lattice chains are long enough. Because only the harmonic interactions are involved, the result confirms, without ambiguity, that asymmetry plays a key role in normal thermal conduction in one-dimensional momentum conserving lattices. Both equilibrium and nonequilibrium simulations are performed to support the conclusion.

关键词： anharmonicity normal thermal conduction Green–Kubo formula

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In-situ High-Temperature XRD and FTIR for Calcite, Dolomite and Magnesite: Anharmonic Contribution to the Thermodynamic Properties

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Journal of Earth Science 2019年第5期30卷 964-976页

作者： Xiang Wang Xiaoxiang Xu Yu Ye Chao Wang Dan Liu Xiaochao Shi Sha Wang Xi Zhu State Key Laboratory of Geological Processes and Mineral Resources China University of Geosciences Wuhan 430074 China Shanghai Key Lab of Chemical Assessment and Sustainability School of Chemical Science and Engineering Tongji University Shanghai 200092 China

In-situ powder X-ray diffraction(XRD) and Fourier transform infrared(FTIR) spectra were measured on the natural crystals of calcite(Ca0.996 Mg0.004 CO3), dolomite(Ca0.497 Mg0.454 Fe0.046 Mn0.003 CO3) and magnesite(Mg0.988 Ca0.010 Fe0.002 CO3), with a temperature up to 796 K. The thermal expansion coefficients were evaluated for these carbonate minerals, resulting in the values of 2.7×10^-5, 3.3×10^-5 and 3.5×10^-5 K^-1 for calcite, dolomite and magnesite, respectively. The magnitude of these coefficients is in the same order as those for the isothermal and elastic moduli of these carbonates(e.g., calcitedolomite>magnesite. The Debye model(harmonic approximation) would be valid for magnesite to simulating the thermodynamic properties and isotope fractionation β-factor at high P-T condition.

关键词： calcite dolomite magnesite high-temperature FTIR anharmonicity thermodynamics

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Slowing down the heat in thermoelectrics

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InfoMat 2021年第7期3卷 755-789页

作者： Bingchao Qin Dongyang Wang Li-Dong Zhao School of Materials Science and Engineering Beihang UniversityBeijingChina

Heat transport has various applications in solid materials.In particular,the thermoelectric technology provides an alternative approach to traditional methods for waste heat recovery and solid-state refrigeration by enabling direct and reversible conversion between heat and electricity.For enhancing the thermoelectric performance of the materials,attempts must be made to slow down the heat transport by minimizing their thermal conductivity(κ).In this study,a continuously developing heat transport model is reviewed first.Theoretical models for predicting the lattice thermal conductivity(κlat)of materials are summarized,which are significant for the rapid screening of thermoelectric materials with lowκlat.Moreover,typical strategies,including the introduction of extrinsic phonon scattering centers with multidimensions and internal physical mechanisms of materials with intrinsically lowκlat,for slowing down the heat transport are outlined.Extrinsic defect centers with multidimensions substantially scatter various-frequency phonons;the intrinsically lowκlat in materials with various crystal structures can be attributed to the strong anharmonicity resulting from weak chemical bonding,resonant bonding,low-lying optical modes,liquid-like sublattices,off-center atoms,and complex crystal structures.This review provides an overall understanding of heat transport in thermoelectric materials and proposes effective approaches for slowing down the heat transport to depressκlat for the enhancement of thermoelectric performance.

关键词： anharmonicity heat transport phonon scattering thermal conductivity thermoelectric materials

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