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能源与人工智能(英文) 2022年第2期8卷 5-12页

作者： Xiaona Huang Yidi Shen Qi An School of Power and Mechanical Engineering Wuhan UniversityWuhanHubei430072China Department of Chemical and Materials Engineering University of Nevada-RenoRenoNevada89557United States of America

Boron subphosphide(B_(12)P_(2))is a promising high temperature thermoelectric material due to its good thermal stability,and chemical ***,the thermal properties of B_(12)P_(2) have not been well revealed so ***,we first develop a deep learning potential for B_(12)P_(2) based on quantum mechanical *** the isotropic lattice thermal conductivity(LTC)of crystalline B_(12)P_(2) is predicted to be 39.70±4.38 W/m⋅K from molecular dynamics simulations using this deep learning *** LTC exhibits the relationship ofκL~1/T in the temperature range of 300~1500 *** important,a twin boundary strategy is proposed to reduce the LTC of B_(12)P_(2).In nanotwinned B_(12)P_(2),the phonon transport in all directions is significantly suppressed by twin boundaries(TBs)with the isotropic LTC of 15.85±2.70 W/m⋅K,especially in the direction normal to the TB *** decrease of vibrational density of states and phonon participation ratio due to TBs’phonon scattering is the main reason of the low LTC in nanotwinned B_(12)P_(2).In addition,the elastic moduli(B and G)of B_(12)P_(2) crystal decrease by less than 7%after inducing TBs,which suggests that the mechanical properties are not significantly affected by ***,this work enriches our understanding of the thermal properties of B_(12)P_(2) and offers a promising approach,i.e.,introducing TBs,to design high-performance thermoelectric materials.

关键词： Nanotwinned B_(12)P_(2) lattice thermal conductivity High temperature thermoelectric material Deep learning potential

Strategies to advance thermoelectric performance of PbSe and PbS materials

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Rare Metals 2024年第9期43卷 4099-4114页

作者： Zheng-Hao Hou Xin Qian Qiu-Juan Cui Shu-Fang Wang Li-Dong Zhao Shijiazhuang Key Laboratory of Low Carbon Energy Materials College of Chemical EngineeringShijiazhuang UniversityShijiazhuang 050035China Hebei Key Lab of Optic-Electronic Information and Materials College of Physics Science and TechnologyHebei UniversityBaoding 071002China School of Materials Science and Engineering Beihang UniversityBeijing 100191China

Thermoelectric materials possess the unique capability to convert thermal energy into electric energy and vice versa,making them promising for waste heat recovery and efficient cooling ***,extensively investigated thermoelectric materials such as Bi2Te3,PbTe and GeTe exhibit superior thermoelectric properties at room temperature and medium temperature ***,the broad application of these thermoelectric materials has been impeded by the high cost and restricted accessibility of Te and Ge in the earth's *** the past few years,researchers have shown increasing interest in PbSe-and PbS-based materials,primarily attributed to their abundant elemental supply and relatively low *** assessment of research progress and a comprehensive overview of optimization strategies in time can significantly contribute to further improving the thermoelectric *** strategies include optimizing carrier concentration(aliovalent doping,dynamic doping and defect state),enhancing density-of-state effective mass(band convergence,band flattening and energy filtering effect),optimizing carrier mobility(band sharpening and band alignment)and reducing lattice thermal conductivity(all-scale hierarchical defect structures designing).This systematic summary and analysis provide novel insights and perspectives for the development of thermoelectric materials.

关键词： PbSe and PbS thermoelectric materials Carrier concentration Density-of-state effective mass Carrier mobility lattice thermal conductivity

Phonon transport properties of Janus Pb_(2)XAs(X=P,Sb,and Bi)monolayers:A DFT study

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Chinese Physics B 2024年第4期33卷 71-76页

作者：耿嘉鑫张培汤准韵欧阳滔 School of Physics and Optoelectronics and Hunan Key Laboratory for Micro-Nano Energy Materials and Device Xiangtan UniversityXiangtan 411105China Hunan Provincial Key Laboratory of Intelligent Sensors and Advanced Sensor Materials School of Physics and ElectronicsHunan University of Science and TechnologyXiangtan 411201China

Grasping the underlying mechanisms behind the low lattice thermal conductivity of materials is essential for the efficient design and development of high-performance thermoelectric materials and thermal barrier coating *** this paper,we present a first-principles calculations of the phonon transport properties of Janus Pb_(2)PAs and Pb_(2)SbAs *** materials possess low lattice thermal conductivity,at least two orders of magnitude lower than graphene and *** room temperature thermal conductivity of Pb_(2)SbAs(0.91 W/m K)is only a quarter of that of Pb_(2)PAs(3.88 W/m K).We analyze in depth the bonding,lattice dynamics,and phonon mode level information of these ***,it is determined that the synergistic effect of low group velocity due to weak bonding and strong phonon anharmonicity is the fundamental cause of the intrinsic low thermal conductivity in these Janus *** regular residual analysis further indicates that the four-phonon processes are limited in Pb_(2)PAs and Pb_(2)SbAs,and the three-phonon scattering is sufficient to describe their *** this study,the thermal transport properties of Janus Pb_(2)PAs and Pb_(2)SbAs monolayers are illuminated based on fundamental physical mechanisms,and the low lattice thermal conductivity endows them with the potential applications in the field of thermal barriers and thermoelectrics.

关键词： lattice thermal conductivity weak bonding phonon anharmonicity first principles calculations

Effect of phonon scattering mechanisms on the latticethermal conductivity of skutterudite-related compound

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Chinese Physics B 2004年第4期13卷 516-521页

作者：杨磊吴建生张澜庭 KeyLaboratoryoftheMinistryofEducationforHighTemperatureMaterialsandTesting SchoolofMaterialsScienceandEngineeringShanghaiJiaotongUniversityShanghai200030China

We have prepared the skutterudite-related compounds FeCo3Sb12 and La0.75Fe3CoSb12 with different average grain sizes (about 0.8 and 3.9μm) by hot pressing. Samples were characterized by XRD, EPMA and SEM. The lattice thermal conductivity was investigated in the temperature range from room temperature to 200℃. Based on the Debye model, we analyse the change in lattice thermal conductivity due to various phonon scattering mechanisms by examining the relationship between the weighted phonon relaxation time τ(ω-ωD)2 and the reduced phonon frequency ω-ωD. The effect of grain boundary scattering to phonon is negligible within the range of grain sizes considered in this study. The large reduction in lattice thermal conductivity of FeCo3Sb12 compound contributes to the electron-phonon *** for La0.75Fe3CoSb12 compound, the atoms of La filled into the large voids in the structure of the skutterudite produce more significant electron-phonon scattering as well as more substitute of Fe at Co site at the same ***, the point-defect scattering appears due to the difference between the atoms of La and the void. In addition,the scattering by the rattling of the rare-earth atoms in the void is another major contribution to the reduced lattice thermal conductivity. Introducing the coupling of the electron-phonon scattering with the point-defect scattering and the scattering by the rattling of the rare-earth atom is an effective method to reduce the lattice thermal conductivity of the skutterudite-related compounds by substitution of Fe for Co and the atoms of La filled in the large voids in the skutterudite structure.

关键词： skutterudite-related compound lattice thermal conductivity phonon scattering mechanism

Synergistic band convergence and defect engineering boost thermoelectric performance of SnTe

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Journal of Materials Science & Technology 2021年第27期86卷 204-209页

作者： Ximeng Dong Wenlin Cui Wei-Di Liu Shuqi Zheng Lei Gao Luo Yue Yue Wu Boyi Wang Zipei Zhang Liqiang Chen Zhi-Gang Chen State Key Laboratory of Heavy Oil Processing College of New Energy and MaterialsChina University of PetroleumBeijing 120049PR China State Key Laboratory of Heavy Oil Processing College of ScienceChina University of PetroleumBeijing 102249PR China Centre for Future Materials University of Southern QueenslandSpringfield CentralQueensland 4300Australia School of Mechanical and Mining Engineering The University of QueenslandBrisbaneQueensland 4072Australia State Key Laboratory of Advanced Power Transmission Technology Global Energy Interconnection Research Institute Co.Ltd.Changping DistrictBeijing 102211PR China Beijing Key Laboratory of Failure Corrosion and Protection of Oil/gas Facilities and Department of Materials Science and EngineeringCollege of New Energy and MaterialsChina University of PetroleumBeijing 102249PR China

As an eco-friendly thermoelectric material,Sn Te has attracted extensive *** this study,we use a stepwise strategy to enhance the thermoelectric performance of Sn ***,Ag Cl is doped into Sn Te to realize band convergence and enlarge the band gap of Ag Cl-doped Sn *** Cl-doping also induces dense point defects,strengthens the phonon scattering,and reduces the lattice thermal ***,Sb is alloyed into Ag Cl-doped Sn Te to further optimize the carrier concentration and simultaneously reduce the lattice thermal conductivity,leading to improved thermoelectric dimensionless figure of merit,***,(Sn_(0.81)Sb_(0.19)Te)_(0.93)(Ag Cl)_(0.07)has approached the ZT value as high as~0.87 at 773 K,which is 272%higher than that of pristine Sn *** study indicates that stepwise Ag Cl-doping and Sb-alloying can significantly improve thermoelectric performance of Sn Te due to synergistic band engineering,carrier concentration optimization and defect engineering.

关键词： Thermoelectric SnTe Stepwise optimize Band structure lattice thermal conductivity

A review of CoSb_(3)-based skutterudite thermoelectric materials

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Journal of Advanced Ceramics 2020年第6期9卷 647-673页

作者： Zhi-Yuan LIU Jiang-Long ZHU Xin TONG Shuo NIU Wen-Yu ZHAO School of Materials Science and Engineering Anhui University of TechnologyMaanshan 243002China Key Laboratory of Green Fabrication and Surface Technology of Advanced Metal Materials Ministry of EducationAnhui University of TechnologyMaanshan 243002China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070China

The binary skutterudite CoSb_(3) is a narrow bandgap semiconductor thermoelectric(TE)material with a relatively flat band structure and excellent electrical ***,thermal conductivity is very high because of the covalent bond between Co and Sb,resulting in a very low ZT ***,researchers have been trying to reduce its thermal conductivity by the different optimization *** addition,the synergistic optimization of the electrical and thermal transport parameters is also a key to improve the ZT value of CoSb_(3) material because the electrical and thermal transport parameters of TE materials are closely related to each other by the band structure and scattering *** review summarizes the main research progress in recent years to reduce the thermal conductivity of CoSb_(3)-based materials at atomic-molecular scale and nano-mesoscopic *** also provide a simple summary of achievements made in recent studies on the non-equilibrium preparation technologies of CoSb_(3)-based materials and synergistic optimization of the electrical and thermal transport *** addition,the research progress of CoSb_(3)-based TE devices in recent years is also briefly discussed.

关键词： skutterudite CoSb_(3)-based materials lattice thermal conductivity synergistic optimization thermoelectric properties thermoelectric devices

Enhancement of figure of merit（ZT） by doping Bi in Mg2Si for energy harvesting applications

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Progress in Natural Science:Materials International 2016年第6期26卷 533-539页

作者： Kulwinder Kaur Ranjan Kumar Department of Physics Panjab University

Magnesium Silicide is one of the interesting thermoelectric materials known for relative abundance of its constituents, thermal stability, non-toxicity and environmental friendly nature. In this paper we have theoretically studied Bi doped Mg2Si. The electronic structure calculations predict non-existence of the energy gap for Mg2Si1-xBixwith（0.125≤ x≤0.5）. It has been found that the system with x=0.125 exhibits highest Seebeck coefficient and electrical conductivity. Due to low thermal conductivity at x=0.125, Mg2Si0.875Bi0.125attained maximum value of dimensionless figure of merit 0.67 at 1200 K. With increase in concentration of Bi,the value of figure of merit decreases.

关键词： Electrical transport properties Thermoelectric properties Carrier concentration Density functional theory lattice thermal conductivity Electronic structure

“Phonon” scattering beyond perturbation theory

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Science China(Physics,Mechanics & Astronomy) 2016年第2期59卷 28-35页

作者： Wu Jie Qiu Xue Zhi Ke Li Li Xi Li Hua Wu Jiong Yang Wen Qing Zhang State Key Laboratory of High Performance Ceramics and Superfine Microstructure Shanghai Institute of Ceramics Chinese Academy of Sciences Department of Physics East China Normal University Materials Genome Institute Shanghai University

Searching and designing materials with intrinsically low lattice thermal conductivity （LTC） have attracted extensive considera- tion in thermoelectrics and thermal management community. The concept of part-crystalline part-liquid state, or even part-crystalline part-amorphous state, has recently been proposed to describe the exotic structure of materials with chemical-bond hierarchy, in which a set of atoms is weakly bonded to the rest species while the other sublattices retain relatively strong rigidity. The whole system inherently manifests the coexistence of rigid crystalline sublattices and fluctuating noncrystalline substructures. Representative materials in the unusual state can be classified into two categories, i.e., caged and non-caged ones. LTCs in both systems deviate from the traditional 7-1 relationship （T, the absolute temperature）, which can hardly be described by small-parameter-based perturbation approaches. Beyond the classical perturbation theory, an extra rattling-like scattering should be considered to interpret the liquid-like and sublattice-amorphization-induced heat transport. Such a kind of compounds could be promising high-performance thermoelectric materials, due to the extremely low LTCs. Other physical properties for these part-crystalline substances should also exhibit certain novelty and deserve further exploration.

关键词： part-crystalline state sublattice disorder lattice thermal conductivity

Realizing Cd and Ag codoping in p-type Mg_(3)Sb_(2)toward high thermoelectric performance

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镁合金学报(英文) 2023年第7期11卷 2486-2494页

作者： Shijuan Xiao Kunling Peng Zizhen Zhou Huan Wang Sikang Zheng Xu Lu Guang Han Guoyu Wang Xiaoyuan Zhou College of Physics Chongqing UniversityChongqing 401331China National Engineering Research Center for Magnesium Alloys Chongqing UniversityChongqing 400044China Chongqing Institute of Green and Intelligent Technology Chinese Academy of SciencesChongqing 400714China Analytical and Testing Center Chongqing UniversityChongqing 401331China

Mg_(3)Sb_(2)has attracted intensive attention as a typical Zintl-type thermoelectric *** the exceptional thermoelectric performance in n-type Mg_(3)Sb_(2),the dimensionless figure of merit(zT)of p-type Mg_(3)Sb_(2)remains lower than 1,which is mainly attributed to its inferior electrical ***,we synergistically optimize the thermoelectric properties of p-type Mg_(3)Sb_(2)materials via codoping of Cd and Ag,which were synthesized by high-energy ball milling combined with hot *** is found that Cd doping not only increases the carrier mobility of p-type Mg_(3)Sb_(2),but also diminishes its thermal conductivity(κ_(tot)),with Mg_(2.85)Cd_(0.5)Sb_(2)achieving a lowκtot value of∼0.67 W m^(−1)K^(−1)at room *** Ag doping elevates the carrier concentration,so that the power factor is optimized over the entire temperature ***,a peak zT of∼0.75 at 773 K and an excellent average zT of∼0.41 over 300−773 K are obtained in Mg_(2.82)Ag_(0.03)Cd_(0.5)Sb_(2),which are∼240%and∼490%higher than those of pristine Mg_(3.4)Sb_(2),*** study provides an effective pathway to synergistically improve the thermoelectric performance of p-type Mg_(3)Sb_(2)by codoping Cd and Ag,which is beneficial to the future applications of Mg_(3)Sb_(2)-based thermoelectric materials.

关键词： Thermoelectric p-type Mg_(3)Sb_(2) Cd and Ag codoping lattice thermal conductivity Carrier concentration

Enhanced thermoelectric composite performance from mesoporous carbon additives in a commercial Bi_(0.5)Sb_(1.5)Te_(3) matrix

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Journal of Materials Science & Technology 2021年第35期94卷 175-182页

作者： Seong-Tae Kim Jong Min Park Kwi-Il Park Sang-Eun Chun Ho Seong Lee Pyuck-Pa Choi Seonghoon Yi School of Materials Science and Engineering Kyungpook National UniversityDaegu 41566Republic of Korea Department of Materials Science and Engineering Korea Advanced Institute of Science and Technology(KAIST)291 Daehak-roYuseong-guDaejeon 34141Republic of Korea

Composites were prepared,through hot pressing,using carbon materials with different pore size distributions as additives for commercial Bi_(0.5)Sb_(1.5)Te_(3) thermoelectric material(BST,p-type).Thermoelectric properties of the composites were measured in a temperature range of 298-473 *** conductivity of the composites,especially lattice thermal conductivity,was effectively decreased due to the mesoporous properties of the incorporated carbon *** electrical conductivity of the composites slightly decreased due to the electron scattering at the interface between the carbon material and the commercial BST *** composite with 0.2 vol.%mesoporous carbon powder(36%mesoporosity)exhibited a figure of merit value approximately 10.7%higher than that of commercial BST without *** behavior resulted in 116%improved output power in the composite block-based single element compared with a bare BST thermoelectric *** enhanced figure of merit was attributed to the effective reduction of lattice thermal conductivity by acoustic phonons scattering at the interface between the BST matrix and the mesoporous carbon as well as at the pore surfaces within the mesoporous *** utilizing mesoporous carbon materials used in this study,the shortcomings and economic difficulties of the composite process with low dimensional carbon additives(carbon nanotubes,graphene,and nanodiamond)can be overcome for extensive practical *** carbon powder with a tailored porosity distribution revealed the validity of bulk-type carbon additives to enhance the figure of merit of commercial thermoelectric materials.

关键词： Thermoelectric material Bi_(0.5)Sb_(1.5)Te_(3) Mesoporous carbon lattice thermal conductivity Figure of merit