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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 ***,the electronic origin of these unusual behaviors remains *** 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 *** leads to strong phonon anharmonicity and is responsible for these intriguing *** 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 *** 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 *** 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

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 *** in-depth understanding of the microscopic mechanism of phonon anharmonicity in condensed systems is critical for developing better functional and energy *** 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 *** properties have endowed anharmonicity with many promising applications and provided remarkable opportunities for developing“anharmonicity Engineering”-regulating heat transport towards excellent performance in *** this work,we review the recent development of studies on phonon anharmonic effect and summarize its origin,mechanism,research methods,and ***,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

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： Hanpu Liang Yifeng Duan 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 ***,the lack of two-dimensional(2D)configurations as well as complete stoichiometries hinders to further explore the thermal transport,thermoelectrics,and adsorption/*** 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 *** 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 *** 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 *** 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

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 *** transverse acoustic modes and direct Mo d–Mo d couplings give rise to strong anharmonicities and low lattice thermal *** 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 of these Mo_(2)AB_(2)monolayers exhibit obvious anisotropies due to the direction-dependent chemical bondings and transport ***,their thermoelectric properties strongly depend on carrier type(n-type or p-type),carrier concentration and *** is found that n-type Mo_(2)AB_(2)monolayers can be excellent thermoelectric materials with high electric conductivity,σ,and figures of merit,*** the types of A and B anions of Mo_(2)AB_(2)is an effective strategy to optimize their thermoelectric *** 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

Quantum instanton evaluations of the anharmonicity effect

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Quantum instanton evaluations of the anharmonicity effect

Normal thermal conduction in lattice models with asymmetric harmonic interparticle interactions

2012年理论与高性能计算化学国际会议

作者： Wenji Wang Yi Zhao College of Science Northwest A&F UniversityYangling State Key Laboratory for Physical Chemistry of Solid Surfaces and Fujian Provincial Key Lab of Theoretical and Computational Chemistry College of Chemistry and Chemical EngineeringXiamen University

Quantum instanton method [1,2,3],which does not need to calculate the partition function explicitly,is used to determine the effect of anharmonicity on the rate *** hydrogen abstraction reactions （see Figure 1） are selected to demonstrate this *** （a） reveals that the anharmonicity of the hindered internal rotation motion does not influence the rate too much compared to its harmonic oscillator ***,reaction （b） shows that the rate is reduced when treated the hindered internal rotation as an harmonic oscillator.

关键词： Internal rotation anharmonicity Free energy Rate constant

来源： cnki会议评论

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cnki会议

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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

Lattice Dynamical Simulation of Guest-Host Interaction in N2 Clathrate Hydrate

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Chinese Physics Letters 2008年第7期25卷 2680-2682页

作者：刘正波董顺乐王琳 Department of Physics Ocean University of China Qingd~o 266100

We perform the lattice dynamical simulation studies of hydrate host lattice interacting with Xe, Ar, and N2 atoms/molecules. The calculated results show that the well-defined peaks （2.0meV and 3.8meV） and another peak （6.2 me V） are assigned to the vibrations of N2 molecules in large and small cages, respectively. It is confirmed that the double N2 molecule occupancies of large cage lead to filling of the mode gap between the small cage and the large cage.

关键词： anharmonicity HYDROGEN WATER

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

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 *** 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 ***, 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