Thermal Conductivity of Diameter-Modulated Silicon Nanowires Within a Frequency-Dependent Model for Phonon Boundary Scattering

Modulated nanowires have been proposed as candidates for efficient thermoelectric applications. It has been previously shown within the low-temperature ballistic regime of phonon transport that the thermal conductivity can be significantly reduced when the width of the nanowire is modulated. Here, we report on the thermal conductivity of modulated Si nanowires calculated within a kinetic theory model. The size dependence is taken into account through the sampling of k-points in the first Brillouin zone and a frequency-dependent calculation of the boundary scattering length. It has been found that the thermal conductivity of modulated nanowires can be drastically reduced compared with that of nanowires with constant width. Interestingly, the thermal conductivity is even smaller than that of corresponding straight wires with width equal to the smallest width in the modulated nanowires. The dramatic decrease of the thermal conductivity of modulated nanowires is attributed to their small transmissivity.     

Ab initio Calculation of the Effective Thermal Conductivity Coefficient of a Superlattice Using the Boltzmann Transport Equation

Russian Microelectronics - The effective thermal conductivity coefficient of a binary semiconductor heterostructure is calculated by an example of the GaAs/AlAs superlattice at different layer...     

Calculation of Confined Phonon Spectrum in Narrow Silicon Nanowires Using the Valence Force Field Method

We study the effect of confinement on the phonon properties of ultra-narrow silicon nanowires of side sizes of 1 nm to 10 nm. We use the modified valence force field (MVFF) method to compute the phononic dispersion and extract the density of states, the transmission function, the sound velocity, the ballistic thermal conductance, and boundary-scattering-limited diffusive thermal conductivity. We find that the phononic dispersion and the ballistic thermal conductance are functions of the geometrical features of the structures, i.e., the transport orientation and confinement dimension. The phonon group velocity and thermal conductance can vary by a factor of two depending on the geometrical features of the channel. The 〈110#x232A; nanowire has the highest group velocity and thermal conductance, whereas the 〈111#x232A; has the lowest. The 〈111#x232A; channel is thus the most suitable orientation for thermoelectric devices based on Si nanowires since it also has a large power factor. Our findings could be useful in the thermal transport design of silicon-based devices for thermoelectric and thermal management applications.     

Anisotropic and Ultralow Phonon Thermal Transport in Organic–Inorganic Hybrid Perovskites: Atomistic Insights into Solar Cell Thermal Management and Thermoelectric Energy Conversion Efficiency

Energy‐related functionality and performance of organic–inorganic hybrid perovskites, such as methylammonium lead iodide (MAPbI₃), highly depend on their thermal transport behavior. Using equilibrium molecular dynamics simulations, it is discovered that the thermal conductivities of MAPbI₃ under different phases (cubic, tetragonal, and orthorhombic) are less than 1 W m^?1 K^?1, and as low as 0.31 W m^?1 K^?1 at room temperature. Such ultralow thermal conductivity can be attributed to the small phonon group velocities due to their low elastic stiffness, in addition to their short phonon lifetimes (<100 ps) and mean‐free‐paths (<10 nm) due to the enhanced phonon–phonon scattering from highly‐overlapped phonon branches. The anisotropy in thermal conductivity at lower temperatures is found to associate with preferential orientations of organic CH₃NH₃⁺ cations. Among all atomistic interactions, electrostatic interactions dominate thermal conductivities in ionic MAPbI₃ crystals. Furthermore, thermal conductivities of general hybrid perovskites MABX₃ (B = Pb, Sn; X = I, Br) have been qualitatively estimated and found that Sn‐ or Br‐based perovskites possess higher thermal conductivities than Pb‐ or I‐based ones due to their much higher elastic stiffness. This study inspires optimal selections and rational designs of ionic components for hybrid perovskites with desired thermal conductivity for thermally‐stable photovoltaic or highly‐efficient thermoelectric energy harvesting/conversion applications.     

A Study of Phonon Transport in Si/Ge Superlattice Thin Films Using a Fast MC Solver

We employ a fast Monte Carlo solver, which takes advantage of the geometric symmetry existent in the system to reduce the computational effort, to investigate the phonon transport phenomena in the cross-plane and in-plane directions of Si/Ge superlattice thin films. The simulation results show that the heterogeneous interfaces perpendicular to the heat flow direction create a much stronger thermal resistance than the parallel ones. The cross-plane and in-plane thermal conductivities of a Si/Ge superlattice thin film increase monotonically with the smoothness of the interfaces and the superlattice period. Most of all, a minimum of the in-plane thermal conductivity is observed as the ratio of the layer thicknesses is varied for fixed period. This is due to the effective layer thermal conductivities being determined not only by the phonon intrinsic properties but also by the strong interface scattering. A detailed examination shows that the minimum appears when the effective layer thermal conductivities of the Si and Ge layers are about the same.     

Thermal Conductivity and Phonon Scattering Processes of ALD Grown PbTe–PbSe Thermoelectric Thin Films

This work studies the thermal conductivity and phonon scattering processes in a series of n‐type lead telluride‐lead selenide (PbTe–PbSe) nanostructured thin films grown by atomic layer deposition (ALD). The ALD growth of the PbTe–PbSe samples in this work results in nonepitaxial films grown directly on native oxide/Si substrates, where the Volmer–Weber mode of growth promotes grains with a preferred columnar orientation. The ALD growth of these lead‐rich PbTe, PbSe, and PbTe–PbSe thin films results in secondary oxide phases, along with an increase microstructural quality with increased film thickness. The compositional variation and resulting point and planar defects in the PbTe–PbSe nanostructures give rise to additional phonon scattering events that reduce the thermal conductivity below that of the corresponding ALD‐grown control PbTe and PbSe films. Temperature‐dependent thermal conductivity measurements show that the phonon scattering in these ALD‐grown PbTe–PbSe nanostructured materials, along with ALD‐grown PbTe and PbSe thin films, are driven by extrinsic defect scattering processes as opposed to phonon–phonon scattering processes intrinsic to the PbTe or PbSe phonon spectra. The implication of this work is that polycrystalline, nanostructured ALD composites of thermoelectric PbTe–PbSe films are effective in reducing the phonon thermal conductivity, and represent a pathway for further improvement of the figure of merit (ZT), enhancing their thermoelectric application potential.     

Transport Properties of Bulk Thermoelectrics: An International Round-Robin Study, Part II: Thermal Diffusivity, Specific Heat, and Thermal Conductivity

For bulk thermoelectrics, improvement of the figure of merit ZT to above 2 from the current values of 1.0 to 1.5 would enhance their competitiveness with alternative technologies. In recent years, the most significant improvements in ZT have mainly been due to successful reduction of thermal conductivity. However, thermal conductivity is difficult to measure directly at high temperatures. Combined measurements of thermal diffusivity, specific heat, and mass density are a widely used alternative to direct measurement of thermal conductivity. In this work, thermal conductivity is shown to be the factor in the calculation of ZT with the greatest measurement uncertainty. The International Energy Agency (IEA) group, under the implementing agreement for Advanced Materials for Transportation (AMT), has conducted two international round-robins since 2009. This paper, part II of our report on the international round-robin testing of transport properties of bulk bismuth telluride, focuses on thermal diffusivity, specific heat, and thermal conductivity measurements.     

掺杂YAG和GGG激光晶体热导率研究

为了研究不同掺杂YAG和GGG激光晶体的导热特性,采用瞬态脉冲法测量了273K~393K温度范围内自己生长的不同掺杂YAG和GGG激光晶体的热导率,并建立了实验样品温度场模型,推导出热导率对温度的函数关系,得到晶体热导率随温度变化曲线,这与实验测量结果基本相符。实验结果表明,晶体热导率随温度升高呈下降趋势,YAG激光晶体经Yb离子掺杂后热导率值降低,GGG晶体热导率随掺杂Nd离子浓度的增加而降低,并从理论上对实验结果进行了解释。     

Theoretical Study of Carrier Transport in Silicon Nanowire Transistors Based on the Multisubband Boltzmann Transport Equation

We study electronic transport in silicon nanowire transistors at room temperature based on the self-consistent numerical solution of the multisubband Boltzmann transport equation and Poisson equation. The SchrÖdinger equation with nonparabolic corrections is solved in order to obtain the multisubband structure. Relevant microscopic scattering mechanisms due to acoustic and intervalley phonons, surface roughness, and ionized impurities are included in the simulation. A flux-conserving discretization scheme based on the uniform total energy grid is employed to avoid excessive numerical diffusion originating from the conventional kinetic-energy-based upwind scheme. We report an interesting kink behavior in the output characteristics and study the electron energy distribution inside the transistor as a function of bias conditions and scattering mechanisms.      

Effect of Nanopores on the Phonon Conductivity of Crystalline CoSb3: A Molecular Dynamics Study

Molecular dynamics simulations have been performed to investigate the effect of nanometer-size pores on the phonon conductivity of single-crystal bulk CoSb₃. The cylindrical pores are uniformly distributed along two vertical principal crystallographic directions of a square lattice. Because pore diameter and porosity are two key factors that could affect the performance of the materials, they were varied individually in the ranges a ₀–6a ₀ and 0.1–5%, respectively, where a ₀ is the lattice constant of CoSb₃. The simulation results indicate that the phonon conductivity of nanoporous CoSb₃ is significantly lower than that of no-pore CoSb₃. The reduction of phonon conductivity in this simulation was consistent with the ballistic–diffusive microscopic effective medium model, demonstrating the ballistic character of phonon transport when the phonon mean-free-path is comparable with or larger than the pore size. Reducing pore diameter or increasing porosity are alternative means of effective reduction of the thermal conductivity of CoSb₃. These results are expected to provide a useful basis for the design of high-performance skutterudites.     

Employing Interfaces with Metavalently Bonded Materials for Phonon Scattering and Control of the Thermal Conductivity in TAGS‐x Thermoelectric Materials

The thermoelectric compound (GeTe)_x(AgSbTe₂)_1?x, in short (TAGS‐x), is investigated with a focus on two stoichiometries, i.e., TAGS‐50 and TAGS‐85. TAGS‐85 is currently one of the most studied thermoelectric materials with great potential for thermoelectric applications. Yet, surprisingly, the lowest thermal conductivity is measured for TAGS‐50, instead of TAGS‐85. To explain this unexpected observation, atom probe tomography (APT) measurements are conducted on both samples, revealing clusters of various compositions and sizes. The most important role is attributed to Ag₂Te nanoprecipitates (NPs) found in TAGS‐50. In contrast to the Ag₂Te NPs, the matrix reveals an unconventional bond breaking mechanism. More specifically, a high probability of multiple events (PME) of ≈60% is observed for the matrix by APT. Surprisingly, the PME value decreases abruptly to ≈20–30% for the Ag₂Te NPs. These differences can be attributed to differences in chemical bonding. The precipitates' PME value is indicative of normal bonding, i.e., covalent bonding with normal optical modes, while materials with this unconventional bond breaking found in the matrix are characterized by metavalent bonding. This implies that the interface between the metavalently bonded matrix and covalently bonded Ag₂Te NP is partly responsible for the reduced thermal conductivity in TAGS‐50.     

显微拉曼光谱法对多孔硅热导率的研究

多孔硅优良的热学性能使其成为MEMS领域新兴的热绝缘材料。文中采用一种简便且无损的多孔硅热导率测量技术——显微拉曼光谱技术对电化学腐蚀法制备的不同孔隙率和厚度的多孔硅试样热导率进行了测量,结果表明在多孔硅的拉曼谱峰位置与其温度间存在线性对应关系。在所有样品中,厚度为110μm空隙率为65%的多孔硅显示出最好的绝热性能,其热导率为0.624W/mK。且随多孔硅孔隙率和厚度的减小,其热导率有迅速增加的趋势(厚度和孔隙率为9μm和40%时,其热导率升至25.32W/mK)。     

Effect of Electron–Phonon Interaction on the Conductivity and Work Function of Epitaxial Graphene

In the context of the cluster model of epitaxial graphene, the condition for a stepwise change in the charge of carbon atoms under the action of graphene–substrate electron–phonon interaction and an external electric field is derived. Such charge transfer brings about corresponding steps of the static conductivity and work function of epitaxial graphene. Numerical estimates for the case of weak coupling of quasi-free graphene with metal and semiconductor substrates are given.     

Si(100)衬底对ZnO纳米线阵列生长方向的控制作用

采用热分解ZnO粉末法,以Au为催化剂,在Si(100)衬底上外延生长了ZnO纳米线阵列。用扫描电子显微镜(SEM)分析表明:ZnO纳米线的直径在100nm左右,长度约3μm,与衬底表面的夹角约为70.5°,纳米线具有四个特定的倾斜方向A,B,C,D。X射线衍射(XRD)图谱上只有ZnO(0002)衍射峰,说明ZnO纳米线沿C轴择优生长。结合Si与ZnO的晶格结构特征,理论研究得出ZnO纳米线与Si基片的晶格匹配关系为:[0001]_(ZnO)∥[114]_(Si),[0001]_(ZnO)∥[■■4]_(Si),[0001]_(ZnO)∥[1■4]_(Si),[0001]_(ZnO)∥[■14]_(Si),失配度为1.54%。得出了Si(100)衬底对ZnO纳米线生长方向具有控制作用的结论。     

Microchips for the Investigation of Thermal and Electrical Properties of Individual Nanowires

This paper focuses on the determination of thermal and electrical properties of individual thermoelectric nanowires, primarily bismuth and bismuth compound nanowires, as functions of their crystallinity, diameter, and composition. For measurements of the Seebeck coefficient and the electrical and thermal conductivity, specially designed microchips have been developed and employed. Finite-element simulations demonstrate that the temperature profiles of the microchips provide suitable temperature gradients for Seebeck-effect measurements and heat-sink conditions for thermal conductivity investigations. First measurements of thermal conductivity of metallic nanowires and of Seebeck coefficients of granular nanowires prepared by focused electron-beam-induced deposition are presented. Some of these results are discussed in the framework of finite-size-effect theory.     

Thermal Conductivity and Other Transport Properties of Mg<Subscript>2</Subscript>Sn:Ag Crystals

The temperature dependence of the thermal conductivity κ(T), electrical resistivity ρ(T), and Seebeck coefficient S(T) of Mg₂Sn:Ag crystals with 0 at.% to 1 at.% Ag content were measured at T = 2 K to 400 K. The crystals were cut from ingots that were prepared by the vertical Bridgman method. Undoped samples show a dramatic κ ∝ T ³ rise at low temperatures to a peak value κ _15K = 477 W m⁻¹ K⁻¹. This leads to exceptionally large phonon drag effects causing giant thermopower with S rising sharply to a peak value S _20K = 3000 μV K⁻¹. At higher temperatures S decreases and changes sign to intrinsic values S ≈ −60 μV K⁻¹. The addition of Ag changes the transport properties as follows: (a) κ decreases systematically, the peak shifts to 30 K and falls to 7 W m⁻¹ K⁻¹; (b) ρ changes from high to low values; (c) S(T) changes to a linear dependence with S _300K ≈ 150 μV K⁻¹ to 200 μV K⁻¹.     

Si1-xGex/Si应变材料的生长及热稳定性研究

利用分子束外延（MBE）技术生长了Ge组份为0.1-0.46的Si1-xGex外延层。X射线衍射线测试表明，SiGe/Si异质结材料具有良好的结晶质量和陡峭界面，其它参数与可准确控制。通过X射线双晶衍射摆曲线方法，研究了经700℃、800℃和900℃退火后应变SiGe/Si异质结材料的热稳定性。结果表明，随着退火温度的提高，应变层垂直应变逐渐减小，并发生了应变弛豫，导致晶体质量退化；且Ge组分越小，Si1-xGex应变结构的热稳定性越好；室温下长时间存放的应变材料性能稳定。     

Development of a Thermal Conductivity Measurement System Using the 3ω Method and Application to Thermoelectric Particles

For this study, we developed a thermal conductivity, κ, measurement system using 3ω method. We checked the system accuracy by measuring κ for a glass substrate (1737; Corning). Conventional evaporated aluminum wire and ink-jet printed silver wire were used as sensor wires. The system realized a κ measurement of glass within 10 % error. We estimated κ of aggregated p-type (Bi_1?x Sb _x )₂Te₃ particles using a two heat flow model. The estimated thermal conductivity of the sample κ _sample are 0.06–0.27 WK^?1 m^?1, which is smaller than the bulk value.