This paper reports that the nanostructured β-FeSi2 bulk materials are prepared by a new synthesis process by combining melt spinning （MS） and subsequent spark plasma sintering （SPS）. It investigates the influence...This paper reports that the nanostructured β-FeSi2 bulk materials are prepared by a new synthesis process by combining melt spinning （MS） and subsequent spark plasma sintering （SPS）. It investigates the influence of linear speed of the rolling copper wheel, injection pressure and SPS regime on microstructure and phase composition of the rapidly solidified ribbons after MS and bulk production respectively, and discusses the effects of the microstructure on thermal transport properties. There are two crystalline phases （α-Fe2Si5 and ε-FeSi） in the rapidly solidified ribbons; the crystal grains become smaller when the cooling rate increases （the 20 nm minimum crystal of ε-FeSi is obtained）. Having been sintered for 1 min above 1123K and annealed for 5min at 923K, the single-phase nanostructured β- FeSi2 bulk materials with 200-500 nm grain size and 98% relative density are obtained. The microstructure of β-FeSi2 has great effect on thermal transport properties. With decreasing sintering temperature, the grain size decreases, the thermal conductivity of β-FeSi2 is reduced remarkably. The thermal conductivity of β-FeSi2 decreases notably （reduced 72% at room temperature） in comparison with the β-FeSi2 prepared by traditional casting method.展开更多
With the size reduction of nanoscale electronic devices, the heat generated by the unit area in integrated circuits will be increasing exponentially, and consequently the thermal management in these devices is a very ...With the size reduction of nanoscale electronic devices, the heat generated by the unit area in integrated circuits will be increasing exponentially, and consequently the thermal management in these devices is a very important issue. In addition, the heat generated by the electronic devices mostly diffuses to the air in the form of waste heat, which makes the thermoelectric energy conversion also an important issue for nowadays. In recent years, the thermal transport properties in nanoscale systems have attracted increasing attention in both experiments and theoretical calculations. In this review, we will discuss various theoretical simulation methods for investigating thermal transport properties and take a glance at several interesting thermal transport phenomena in nanoscale systems. Our emphasizes will lie on the advantage and limitation of calculational method, and the application of nanoscale thermal transport and thermoelectric property.展开更多
One of the abundantly available energies that could be found in industrial power plants, running vehicles, nuclear power stations, etc. is known as thermal energy. A physical phenomenon known as thermoelectricity conv...One of the abundantly available energies that could be found in industrial power plants, running vehicles, nuclear power stations, etc. is known as thermal energy. A physical phenomenon known as thermoelectricity converts thermal energy into electrical energy and vice versa, providing a green route for power generation and a potential solution to the world energy crisis. The thermoelectric conversion efficiency is generally characterized by the temperature-dependent dimensionless figure of merit(zT), which is generally promoted by increasing the power factor and reducing the thermal conductivity. The present work reviews heat transmission in thermoelectric materials, particularly phonon engineering to reduce the lattice thermal conductivity. The two leading strategies of point defects engineering and nanostructuring for reducing thermal conductivity have been summarized. The optimized reported zTs of various thermoelectric materials in terms of reduced thermal conductivity have been presented.展开更多
Understanding thermal transport at the submicron scale is crucial for engineering applications,especially in the thermal management of electronics and tailoring the thermal conductivity of thermoelectric materials.At ...Understanding thermal transport at the submicron scale is crucial for engineering applications,especially in the thermal management of electronics and tailoring the thermal conductivity of thermoelectric materials.At the submicron scale,the macroscopic heat diffusion equation is no longer valid and the phonon Boltzmann transport equation(BTE)becomes the governing equation for thermal transport.However,previous thermal simulations based on the phonon BTE have two main limitations:relying on empirical parameters and prohibitive computational costs.Therefore,the phonon BTE is commonly used for qualitatively studying the non-Fourier thermal transport phenomena of toy problems.In this work,we demonstrate an ultra-efficient and parameter-free computational method of the phonon BTE to achieve quantitatively accurate thermal simulation for realistic materials and devices.By properly integrating the phonon properties from first-principles calculations,our method does not rely on empirical material properties input.It can be generally applicable for different materials and the predicted results can match well with experimental results.Moreover,by developing a suitable ensemble of advanced numerical algorithms,our method exhibits superior numerical efficiency.The full-scale(from ballistic to diffusive)thermal simulation of a 3-dimensional fin field-effect transistor with 13 million degrees of freedom,which is prohibitive for existing phonon BTE solvers even on supercomputers,can now be completed within two hours on a single personal computer.Our method makes it possible to achieve the predictive design of realistic nanostructures for the desired thermal conductivity.It also enables accurately resolving the temperature profiles at the transistor level,which helps in better understanding the self-heating effect of electronics.展开更多
Seeking intrinsically low thermal conductivity materials is a viable strategy in the pursuit of high-performance thermoelectric materials.Here,by using first-principles calculations and semiclassical Boltzmann transpo...Seeking intrinsically low thermal conductivity materials is a viable strategy in the pursuit of high-performance thermoelectric materials.Here,by using first-principles calculations and semiclassical Boltzmann transport theory,we systemically investigate the carrier transport and thermoelectric properties of monolayer Janus GaInX_(3)(X=S,Se,Te).It is found that the lattice thermal conductivities can reach values as low as 3.07 W·m^(-1)·K^(-1),1.16 W·m^(-1)·K^(-1)and 0.57 W·m^(-1)·K^(-1)for GaInS_(3),GaInSe_(3),and GaInTe_(3),respectively,at room temperature.This notably low thermal conductivity is attributed to strong acoustic-optical phonon coupling caused by the presence of low-frequency optical phonons in GaInX_(3) materials.Furthermore,by integrating the charac teristics of electronic and thermal transport,the dimensionless figure of merit ZT can reach maximum values of 0.95,2.37,and 3.00 for GaInS_(3),GaInSe_(3),and GaInTe_(3),respectively.Our results suggest that monolayer Janus GaInX_(3)(X=S,Se,Te)is a promising candidate for thermoelectric and heat management applications.展开更多
Solid solution alloying is a promising strategy to establish high performance thermoelectrics.By alloying different elements,phase structures and phase compositions may vary accompanied by appearance of variety of int...Solid solution alloying is a promising strategy to establish high performance thermoelectrics.By alloying different elements,phase structures and phase compositions may vary accompanied by appearance of variety of interesting microstructures including mass fluctuation,lattice strain,nano-scale defects and spinodal decomposition,all of which may greatly influence the electrical and specifically the thermal transport of the material.In the present study,atomic structures of Cu_(2)S_(0.5)Se_(0.5) solid solution have been examined by using atom-resolved electron microscopy in order to investigate the structure-correlated physical insights for the abnormal thermal transport in this solid solution.Then the exceptional intergrowth nanostructures were observed.The solid solution consists of two high symmetrical phases,i.e.the hexagonal and cubic phase,which alternately intergrow to form highly oriented ultra-thin lamellae of nano or even,unit cell scales.The compositional oscillation in Se/S atomic ratio during alloying is responsible for the phase stability and intergrowth nanostructures.The unique binary phase intergrowth nanostructures make great contribution to the ultra-low lattice thermal conductivity comparable to glass and extremely short phonon mean free path of only 1.04Å,peculiar continuous hexagonal-to-cubic structural transformation without a critical transition temperature and its corresponding abnormal changes of thermal characters with temperatures.The present study further evokes the unlimited possibilities and potentials for tailoring nanostructures by alloying for improved thermoelectric performance.展开更多
High-throughput(HTP)experiments play key roles in accelerating the discovery of advanced materials,but the HTP preparation and characterization,especially for bulk samples,are extremely difficult.In this work,we devel...High-throughput(HTP)experiments play key roles in accelerating the discovery of advanced materials,but the HTP preparation and characterization,especially for bulk samples,are extremely difficult.In this work,we developed a novel and general strategy for HTP screening of high-performance bulk thermoelectric materials.The performed fullchain HTP experiments cover rapid synthesis of the bulk sample with quasi-continuous composition,microarea phase identification and structure analysis,and measurement of the spatial distribution of the sample composition,electrical and thermal transport properties.According to our experiments,bulk Bi_(2-x)Sb_(x)Te_(3)(x=1-2)and Bi_(2)Te_(3-x)Se_(x)(x=0-1.5)samples with quasi-continuous compositions have been rapidly fabricated by this HTP method.The target thermoelectric materials with the best Sb/Bi and Te/Se ratios are successfully screened out based on subsequent HTP characterization results,demonstrating that this HTP technique is effective in speeding up the exploration of novel high-performance thermoelectric materials.展开更多
Si/Gesuperlattices are promising thermoelec- tric materials to convert thermal energy into electric power. The nanoscale thermal transport in Si/Gesuperlattices is investigated via molecular dynamics （MD） simulation...Si/Gesuperlattices are promising thermoelec- tric materials to convert thermal energy into electric power. The nanoscale thermal transport in Si/Gesuperlattices is investigated via molecular dynamics （MD） simulation in this short communication. The impact of Si and Ge interface on the cross-plane thermal conductivity reduction in the Si/Gesuperlattices is studied by designing cone- structured interface and aperiodicity between the Si and Ge layers. The temperature difference between the left and right sides of the Si/Gesuperlattices is set up for none- quilibrium MD simulation. The spatial distribution of temperature is recorded to examine whether the steady- state has been reached. As a crucial factor to quantify thermal transport, the temporal evolution of heat flux flowing through Si/Gesuperlattices is calculated. Com- pared with the even interface, the cone-structured interface contributes remarkable resistance to the thermal transport, whereas the aperiodic arrangement of Si and Ge layers with unequal thicknesses has a marginal influence on the reduction of effective thermal conductivity. The interface with divergent cone-structure shows the most excellent performance of all the simulated cases, which brings a 33% reduction of the average thermal conductivity to the other Si/Gesuperlattices with even, convergent cone-structured interfaces and aperiodic arrangements. The design of divergent cone-structured interface sheds promising lighton enhancing the thermoelectric efficiency of Si/Ge based materials.展开更多
Thermoelectric materials have the ability to directly convert heat into electricity,which have been extensively studied for decades to solve global energy shortages and environmental problems.As a medium temperature(4...Thermoelectric materials have the ability to directly convert heat into electricity,which have been extensively studied for decades to solve global energy shortages and environmental problems.As a medium temperature(400-800 K)thermoelectric material,SnTe has attracted extensive attention as a promising substitute for PbTe due to its non-toxic characteristics.In this paper,the research status of SnTe thermoelectric materials is reviewed,and the strategies to improve its performance are summarized and discussed in terms of electrical and thermal transport properties.This comprehensive discussion will provides guidance and inspiration for the research on SnTe.展开更多
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 e...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.展开更多
基金Project supported by the 973 Project (Grant No 2007CB607501)National Science Foundation of China (Grant No 50572082)the Cultivation Fund of the Key Scientific and Technical Innovation Project of China (Grant No 705035)
文摘This paper reports that the nanostructured β-FeSi2 bulk materials are prepared by a new synthesis process by combining melt spinning （MS） and subsequent spark plasma sintering （SPS）. It investigates the influence of linear speed of the rolling copper wheel, injection pressure and SPS regime on microstructure and phase composition of the rapidly solidified ribbons after MS and bulk production respectively, and discusses the effects of the microstructure on thermal transport properties. There are two crystalline phases （α-Fe2Si5 and ε-FeSi） in the rapidly solidified ribbons; the crystal grains become smaller when the cooling rate increases （the 20 nm minimum crystal of ε-FeSi is obtained）. Having been sintered for 1 min above 1123K and annealed for 5min at 923K, the single-phase nanostructured β- FeSi2 bulk materials with 200-500 nm grain size and 98% relative density are obtained. The microstructure of β-FeSi2 has great effect on thermal transport properties. With decreasing sintering temperature, the grain size decreases, the thermal conductivity of β-FeSi2 is reduced remarkably. The thermal conductivity of β-FeSi2 decreases notably （reduced 72% at room temperature） in comparison with the β-FeSi2 prepared by traditional casting method.
基金Project supported by the Nation Key Research and Development Program of China(Grant No.2017YFB0701602)the National Natural Science Foundation of China(Grant No.11674092)
文摘With the size reduction of nanoscale electronic devices, the heat generated by the unit area in integrated circuits will be increasing exponentially, and consequently the thermal management in these devices is a very important issue. In addition, the heat generated by the electronic devices mostly diffuses to the air in the form of waste heat, which makes the thermoelectric energy conversion also an important issue for nowadays. In recent years, the thermal transport properties in nanoscale systems have attracted increasing attention in both experiments and theoretical calculations. In this review, we will discuss various theoretical simulation methods for investigating thermal transport properties and take a glance at several interesting thermal transport phenomena in nanoscale systems. Our emphasizes will lie on the advantage and limitation of calculational method, and the application of nanoscale thermal transport and thermoelectric property.
基金Sponsored by the Shenzhen Science and Technology Program (Grant No.KQTD20200820113045081)the National Natural Science Foundation of China (Grant Nos.52172194, 51971081)+2 种基金the National Natural Science Foundation of China (Grant No.52101248)the Natural Science Foundation for Distinguished Young Scholars of Guangdong Province of China (Grant No.2020B1515020023)the Shenzhen Fundamental Research Projects (Grant No.JCYJ20210324132808020)。
文摘One of the abundantly available energies that could be found in industrial power plants, running vehicles, nuclear power stations, etc. is known as thermal energy. A physical phenomenon known as thermoelectricity converts thermal energy into electrical energy and vice versa, providing a green route for power generation and a potential solution to the world energy crisis. The thermoelectric conversion efficiency is generally characterized by the temperature-dependent dimensionless figure of merit(zT), which is generally promoted by increasing the power factor and reducing the thermal conductivity. The present work reviews heat transmission in thermoelectric materials, particularly phonon engineering to reduce the lattice thermal conductivity. The two leading strategies of point defects engineering and nanostructuring for reducing thermal conductivity have been summarized. The optimized reported zTs of various thermoelectric materials in terms of reduced thermal conductivity have been presented.
基金We thank Minhua Wen,Shenpeng Wang,and Yongzhi Liu from Shanghai Jiao Tong University for valuable help with parallelization.We thank Dr.Chuang Zhang from Southern University of Science and Technology for valuable discussions on the synthetic iterative method.We thank Dr.Saeid Zahiri from Petrosazan Pasargad Asia,Yucheng Shi from the University of Chicago,Xinyue Han from Carnegie Mellon University and Ziyou Wu from the University of Michigan for valuable help in developing the code.Y.H.and H.B.acknowledge the support by the National Natural Science Foundation of China(52122606).The computations in this paper were run on theπ2.0 cluster supported by the Center for High Performance Computing at Shanghai Jiao Tong University.
文摘Understanding thermal transport at the submicron scale is crucial for engineering applications,especially in the thermal management of electronics and tailoring the thermal conductivity of thermoelectric materials.At the submicron scale,the macroscopic heat diffusion equation is no longer valid and the phonon Boltzmann transport equation(BTE)becomes the governing equation for thermal transport.However,previous thermal simulations based on the phonon BTE have two main limitations:relying on empirical parameters and prohibitive computational costs.Therefore,the phonon BTE is commonly used for qualitatively studying the non-Fourier thermal transport phenomena of toy problems.In this work,we demonstrate an ultra-efficient and parameter-free computational method of the phonon BTE to achieve quantitatively accurate thermal simulation for realistic materials and devices.By properly integrating the phonon properties from first-principles calculations,our method does not rely on empirical material properties input.It can be generally applicable for different materials and the predicted results can match well with experimental results.Moreover,by developing a suitable ensemble of advanced numerical algorithms,our method exhibits superior numerical efficiency.The full-scale(from ballistic to diffusive)thermal simulation of a 3-dimensional fin field-effect transistor with 13 million degrees of freedom,which is prohibitive for existing phonon BTE solvers even on supercomputers,can now be completed within two hours on a single personal computer.Our method makes it possible to achieve the predictive design of realistic nanostructures for the desired thermal conductivity.It also enables accurately resolving the temperature profiles at the transistor level,which helps in better understanding the self-heating effect of electronics.
基金Project supported by the National Natural Science Foundation of China (Grant Nos.12104145,62201208,and 12374040)。
文摘Seeking intrinsically low thermal conductivity materials is a viable strategy in the pursuit of high-performance thermoelectric materials.Here,by using first-principles calculations and semiclassical Boltzmann transport theory,we systemically investigate the carrier transport and thermoelectric properties of monolayer Janus GaInX_(3)(X=S,Se,Te).It is found that the lattice thermal conductivities can reach values as low as 3.07 W·m^(-1)·K^(-1),1.16 W·m^(-1)·K^(-1)and 0.57 W·m^(-1)·K^(-1)for GaInS_(3),GaInSe_(3),and GaInTe_(3),respectively,at room temperature.This notably low thermal conductivity is attributed to strong acoustic-optical phonon coupling caused by the presence of low-frequency optical phonons in GaInX_(3) materials.Furthermore,by integrating the charac teristics of electronic and thermal transport,the dimensionless figure of merit ZT can reach maximum values of 0.95,2.37,and 3.00 for GaInS_(3),GaInSe_(3),and GaInTe_(3),respectively.Our results suggest that monolayer Janus GaInX_(3)(X=S,Se,Te)is a promising candidate for thermoelectric and heat management applications.
基金This work was financially supported by the National Natural Science Foundation of China(Nos.51672296,51625205 and51902199)the Science and Technology Commission of ShanghaiMunicipality(No.16DZ2260603)the Shanghai Technical Platform for Testing and Characterization on Inorganic Materials(No.19DZ2290700)。
文摘Solid solution alloying is a promising strategy to establish high performance thermoelectrics.By alloying different elements,phase structures and phase compositions may vary accompanied by appearance of variety of interesting microstructures including mass fluctuation,lattice strain,nano-scale defects and spinodal decomposition,all of which may greatly influence the electrical and specifically the thermal transport of the material.In the present study,atomic structures of Cu_(2)S_(0.5)Se_(0.5) solid solution have been examined by using atom-resolved electron microscopy in order to investigate the structure-correlated physical insights for the abnormal thermal transport in this solid solution.Then the exceptional intergrowth nanostructures were observed.The solid solution consists of two high symmetrical phases,i.e.the hexagonal and cubic phase,which alternately intergrow to form highly oriented ultra-thin lamellae of nano or even,unit cell scales.The compositional oscillation in Se/S atomic ratio during alloying is responsible for the phase stability and intergrowth nanostructures.The unique binary phase intergrowth nanostructures make great contribution to the ultra-low lattice thermal conductivity comparable to glass and extremely short phonon mean free path of only 1.04Å,peculiar continuous hexagonal-to-cubic structural transformation without a critical transition temperature and its corresponding abnormal changes of thermal characters with temperatures.The present study further evokes the unlimited possibilities and potentials for tailoring nanostructures by alloying for improved thermoelectric performance.
基金supported by the National Key Research and Development Program of China(2018YFB0703600 and 2018YFA0702100)the National Natural Science Foundation of China(51772186,51632005 and 51371194)。
文摘High-throughput(HTP)experiments play key roles in accelerating the discovery of advanced materials,but the HTP preparation and characterization,especially for bulk samples,are extremely difficult.In this work,we developed a novel and general strategy for HTP screening of high-performance bulk thermoelectric materials.The performed fullchain HTP experiments cover rapid synthesis of the bulk sample with quasi-continuous composition,microarea phase identification and structure analysis,and measurement of the spatial distribution of the sample composition,electrical and thermal transport properties.According to our experiments,bulk Bi_(2-x)Sb_(x)Te_(3)(x=1-2)and Bi_(2)Te_(3-x)Se_(x)(x=0-1.5)samples with quasi-continuous compositions have been rapidly fabricated by this HTP method.The target thermoelectric materials with the best Sb/Bi and Te/Se ratios are successfully screened out based on subsequent HTP characterization results,demonstrating that this HTP technique is effective in speeding up the exploration of novel high-performance thermoelectric materials.
文摘Si/Gesuperlattices are promising thermoelec- tric materials to convert thermal energy into electric power. The nanoscale thermal transport in Si/Gesuperlattices is investigated via molecular dynamics （MD） simulation in this short communication. The impact of Si and Ge interface on the cross-plane thermal conductivity reduction in the Si/Gesuperlattices is studied by designing cone- structured interface and aperiodicity between the Si and Ge layers. The temperature difference between the left and right sides of the Si/Gesuperlattices is set up for none- quilibrium MD simulation. The spatial distribution of temperature is recorded to examine whether the steady- state has been reached. As a crucial factor to quantify thermal transport, the temporal evolution of heat flux flowing through Si/Gesuperlattices is calculated. Com- pared with the even interface, the cone-structured interface contributes remarkable resistance to the thermal transport, whereas the aperiodic arrangement of Si and Ge layers with unequal thicknesses has a marginal influence on the reduction of effective thermal conductivity. The interface with divergent cone-structure shows the most excellent performance of all the simulated cases, which brings a 33% reduction of the average thermal conductivity to the other Si/Gesuperlattices with even, convergent cone-structured interfaces and aperiodic arrangements. The design of divergent cone-structured interface sheds promising lighton enhancing the thermoelectric efficiency of Si/Ge based materials.
基金sponsored by the National Natural Science Foundation of China (Grant Nos.U1504511,11674083, and 12005194)。
文摘Thermoelectric materials have the ability to directly convert heat into electricity,which have been extensively studied for decades to solve global energy shortages and environmental problems.As a medium temperature(400-800 K)thermoelectric material,SnTe has attracted extensive attention as a promising substitute for PbTe due to its non-toxic characteristics.In this paper,the research status of SnTe thermoelectric materials is reviewed,and the strategies to improve its performance are summarized and discussed in terms of electrical and thermal transport properties.This comprehensive discussion will provides guidance and inspiration for the research on SnTe.
基金Beihang University111 Project,Grant/Award Number:B17002+4 种基金National Science Fund for Distinguished Young Scholars,Grant/Award Number:51925101National Postdoctoral Program for Innovative Talents,Grant/Award Number:BX20200028National Natural Science Foundation of China,Grant/Award Number:51772012Beijing Natural Science Foundation,Grant/Award Number:JQ18004National Key Research and Development Program of China,Grant/Award Numbers:2018YFB0703600,2018YFA0702100。
文摘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.
