Nonequilibrium Green's function approach to phonon transport in defective carbon nanotubes

We have developed a new theoretical formalism for phonon transport in nanostructures using the nonequilibrium phonon Green's function technique and have applied it to thermal conduction in defective carbon nanotubes. The universal quantization of low-temperature thermal conductance in carbon nanotubes can be observed even in the presence of local structural defects such as vacancies and Stone-Wales defects, since the long wavelength acoustic phonons are not scattered by local defects. At room temperature, however, thermal conductance is critically affected by defect scattering since incident phonons are scattered by localized phonons around the defects. We find a remarkable change from quantum to classical features for the thermal transport through defective carbon nanotubes with increasing temperature.     

Effects of contact shape on ballistic phonon transport in semiconductor nanowires

We study the effects of contact shape on ballistic phonon transport in semiconductor nanowires at low temperatures using an approximative scalar model of continuum elasticity. Five different contacts connected to two semiconductor nanowires with different transverse widths are discussed. Numerical results show that the contact shape acts as an ‘acoustic impedance adaptor’, playing a crucial role on the ballistic phonon transmission and thermal conductance. The phonon coupling in the contacts with certain length facilitates ballistic phonon transmission compared to the abrupt interface, in which the phonon scattering is the strongest. It is found that the more the contact is abrupt, the smaller the thermal conductance is. The catenoidal contact rather than the abrupt interface is also the competitive candidate to obtain bigger thermal conductance. These results indicate that choosing an appropriate contact shape is one of the most critical factors to accurately measure the thermal conductance with a very high precision and reliability in different temperature ranges at low temperatures.     

Phonon thermal conductance of disordered graphene strips with armchair edges

Based on the model of lattice dynamics together with the transfer matrix technique, we investigate the thermal conductances of phonons in quasi-one-dimensional disordered graphene strips with armchair edges using Landauer formalism for thermal transport. It is found that the contributions to thermal conductance from the phonon transport near von Hove singularities is significantly suppressed by the presence of disorder, on the contrary to the effect of disorder on phonon modes in other frequency regions. Besides the magnitude, for different widths of the strips, the thermal conductance also shows different temperature dependence. At low temperatures, the thermal conductance displays quantized features of both pure and disordered graphene strips implying that the transmission of phonon modes at low frequencies are almost unaffected by the disorder.     

多空穴错位分布对石墨纳米带中热输运的影响

利用非平衡格林函数方法研究了石墨纳米带中三空穴错位分布对热输运性质的影响.研究结果发现:三空穴竖直并排结构对低频声子的散射较小,导致低温区域三空穴竖直并排时热导最大,而在高频区域,三空穴竖直并排结构对高频声子的散射较大,导致较高温度区域三空穴竖直并排时热导最小;三空穴的相对错位分布仅能较大幅度地调节面内声学模高频声子的透射概率,而三空穴的相对错位分布能较大幅度地调节垂直振动膜高频声子和低频声子的透射概率,导致三空穴的相对错位分布不仅能大幅调节面内声学模和垂直振动模的高温热导,也能大幅调节垂直振动模的低温热导.研究结果阐明了空穴位置不同的石墨纳米带的热导特性,为设计基于石墨纳米带的热输运量子器件提供了有效的理论依据.     

L型石墨纳米结的热输运

利用非平衡格林函数方法研究了由半无限长扶手椅型和锯齿型边界石墨纳米带连接而成的L型石墨纳米结的热输运性质.结果表明,L型石墨纳米结的热导依赖于L型石墨纳米结的夹角和石墨纳米带的宽度.在L型石墨纳米结的夹角从30°增加到90°再增加到150°过程中,其热导显著增大.夹角为90°的L型石墨纳米结的热导随着扶手椅型纳米带宽度增加时,在低温区热导随着宽度的增大而降低,在高温区热导随宽度的增大而升高.对于夹角为150°的L型石墨纳米结,其热导无论是在低温区还是在高温区都随着锯齿型纳米带宽度的增加而降低.利用声子透射谱对这些热输运现象进行了合理的解释.研究结果阐明了不同L型石墨纳米结中的热输运机理,为设计基于石墨纳米结的热输运器件提供了重要的物理模型和理论依据. 关键词： 石墨纳米结 热输运 热导     

Phonon Transmission and Thermal Conductance in Fibonacci Wire at Low Temperature

We investigate the phonon transmission and thermal conductance in a general Fibonacci quasicrystal by the model of lattice dynamics and the technique of transfer matrix. It is found that quasiperiodic distribution of masses may greatly destroy the phonon transport at both low and high frequencies and thus may affect the thermal conductance. The thermal conductance increases with temperature at low temperatures and displays saturation with further increase of the temperature. Such saturation behaviour is preserved even when the mass ratio of atoms in the Fibonacci chain is changed.     

低维纳米材料量子热输运与自旋热电性质 ——非平衡格林函数方法的应用

低维材料不断涌现的新奇性质吸引着科学研究者的目光. 除了电子的量子输运行为之外, 人们也陆续发现和确认了热输运中显著的量子行为, 如 热导低温量子化、声子子带、尺寸效应、瓶颈效应等. 这些小尺度体系的热输运性质可以很好地用非平衡格林函数来描述. 本文首先介绍了量子热输运的特性、声子非平衡格林函数方法及其在低维纳米材料中的研究进展; 其次回顾了近年来在 一系列低维材料中发现的热-自旋输运现象. 这些自旋热学现象展现了全新的热电转换机制, 有助于设计新型的热电转换器件, 同时也给出了用热产生自旋流的新途径; 最后介绍了线性响应理论以及在此理论框架下结合声子、电子非平衡格林函数方法进行的一些有益的探索. 量子热输运的研究对热效应基础研究以及声子学器件、能量转换器件的发展有着不可替代的重要作用.     

Acoustic phonons transport in a quantum waveguide embedded double defects

By using scattering matrix method, we investigate the acoustic phonons transport in a quantum waveguide embedded double defects at low temperatures. When acoustic phonons propagate through the waveguide, the total transmission coefficient versus the reduced phonon frequency exhibits a series of resonant peaks and dips, and acoustic waves interfere with each other in the waveguide to form standing wave with particular wavelengths. In the waveguide with void defects, acoustic phonons whose frequencies approach zero can transport without scattering. The acoustic phonons propagating in the waveguide with clamped material defects, the phonons frequencies must be larger than a threshold frequency. It is also found that the thermal conductance versus temperature is qualitatively different for different types of defects. At low temperatures, when the double defects are void, the universal quantum thermal conductance and a thermal conductance plateau can be clearly observed. However, when the double defects consist of clamped material, the quantized thermal conductance disappears but a threshold temperature where mode 0 can be excited emerges. The results can provide some references in controlling thermal conductance artificially and the design of phonon devices.     

Acoustic phonons transport in a quantum waveguide embedded double defects

By using scattering matrix method, we investigate the acoustic phonons transport in a quantum waveguide embedded double defects at low temperatures. When acoustic phonons propagate through the waveguide, the total transmission coefficient versus the reduced phonon frequency exhibits a series of resonant peaks and dips, and acoustic waves interfere with each other in the waveguide to form standing wave with particular wavelengths. In the waveguide with void defects, acoustic phonons whose frequencies approach zero can transport without scattering. The acoustic phonons propagating in the waveguide with clamped material defects, the phonons frequencies must be larger than a threshold frequency. It is also found that the thermal conductance versus temperature is qualitatively different for different types of defects. At low temperatures, when the double defects are void, the universal quantum thermal conductance and a thermal conductance plateau can be clearly observed. However, when the double defects consist of clamped material, the quantized thermal conductance disappears but a threshold temperature where mode 0 can be excited emerges. The results can provide some references in controlling thermal conductance artificially and the design of phonon devices.     

表面低配位原子对声子的散射机制

由于纳米结构具有极高的表体比,声子-表面散射机制对声子的热输运性质起到关键作用.提出了表面低配位原子对声子的散射机制,并且结合量子微扰理论与键序理论推导出该机制的散射率.由于散射率正比于材料的表体比,这种散射机制对声子输运的重要性随着纳米结构尺寸的减小而增大.散射率正比于声子频率的4次方,所以这种散射机制对高频声子的作用远远强于对低频声子的作用.基于声子玻尔兹曼输运方程,计算了硅纳米薄膜和硅纳米线的热导率,发现本文模型比传统的声子-边界散射模型更接近实验值.此发现不仅有助于理解声子-表面散射的物理机制,也有助于应用声子表面工程调控纳米结构的热输运性质.     

嵌入线型缺陷的石墨纳米带的热输运性质

采用非平衡格林函数方法研究了嵌入有限长、半无限长、 无限长线型缺陷的锯齿型石墨纳米带 (ZGNR)的热输运性质.结果表明, 缺陷类型和缺陷长度对ZGNR的热导有重要影响. 当嵌入的线型缺陷长度相同时, 包含t5t7线型缺陷的石墨纳米带比包含Stone-Wales线型缺陷的条带热导低. 对于嵌入有限长、同种缺陷的ZGNR, 其热导随线型缺陷的长度增加而降低, 但是当线型缺陷很长时, 其热导对缺陷长度的变化不再敏感.通过比较嵌入有限长、半无限长、无限长线型缺陷的ZGNR, 我们发现嵌入无限长缺陷的条带比嵌入半无限长缺陷的条带热导高, 而后者比嵌入有限长线型缺陷的条带热导高. 这主要是因为在这几种结构中声子传输方向的散射界面数不同所导致的. 散射界面越多, 对应的热导就越低. 通过分析透射曲线和声子局域态密度图, 解释了这些热输运现象. 这些研究结果表明线型缺陷能够有效地调控石墨纳米带的热输运性质. 关键词： 石墨烯 线型缺陷 热导     

Effect of Gaussian acoustic nanocavities in a narrow constriction on ballistic phonon transmission

We investigate the effect of Gaussian acoustic nanocavities in a narrow constriction on ballistic phonon transport through a semiconductor nanowire at low temperatures. When the transverse width of acoustic nanocavities takes a Gaussian function, it is found that the resonant peaks and band gaps in transmission spectra are obvious, indicating that the system has selective transmission and filters actions for ballistic phonons. The number and length of nanocavities have significant effects on the phonon transmission and thermal conductance. The results are compared with those in uniform width acoustic nanocavities. The Gaussian acoustic nanocavities are therefore a promising phononic device to manipulate ballistic phonons in nanophononics.     

Modulated thermal transport for flexural and in-plane phonons in double-stub graphene nanoribbons

Thermal transport properties are investigated for out-of-plane phonon modes(FPMs) and in-plane phonon modes(IPMs) in double-stub graphene nanoribbons(GNRs). The results show that the quantized thermal conductance plateau of FPMs is narrower and more easily broken by the double-stub structure. In the straight GNRs, the thermal conductance of FPMs is higher in the low temperature region due to there being less cut-off frequency and more low-frequency excited modes. In contrast, the thermal conductance of IPMs is higher in the high temperature region because of the wider phonon energy spectrum. Furthermore, the thermal transport of two types of phonon modes can be modulated by the double-stub GNRs, the thermal conductance of FPMs is less than that of IPMs in the low temperatures, but it dominates the contribution to the total thermal conductance in the high temperatures. The modulated thermal conductance can provide a guideline for designing high-performance thermal or thermoelectric nanodevices based on graphene.     

Ab initio calculations of phonon transport in ZnO and ZnS

We present an approach to calculate ballistic phonon transport that combines the atomistic Green’s function (AGF) method with ab initio results. For the interatomic potential we use the harmonic approach. The equilibrium positions of the atoms and the interatomic force constants (ifcs) are calculated using the ABINIT program package [X. Gonze et al., Z. Kristallogr. 220, 558 (2005)], which is based on density functional theory. Therefore, the presented approach is parameter free. From the Green’s function of the system we determine the density of states as well as the transmission function. The thermal conductance is obtained within the linear response regime. We apply this approach to bulk ZnO and bulk ZnS. Transmission functions for different transport directions for each material are presented. A comparison of the transmission function shows, that a ZnO/ZnS interface could be a promising phonon blocker. Adding such interfaces in ZnO or ZnS based thermoelectric devices could therefore increase the figure of merit.     

异侧非重叠三封闭端量子波导中的声子输运与热导

研究了异侧非重叠三封闭端量子波导中的声学声子传输和热导率性质。结果表明：由于激发模的产生,总传输系数在整数约化频率的时发生跳跃;各个激发模所产生的温度条件不一样,温度越高,被激发的模越多,并且高阶模对热导的影响较小;声子传输和热导性质与不连续结构的形状和位置有直接的关系,声子传输和热导性质对量子线的温度环境相当敏感。     

含半圆弧形腔的量子波导中声学声子输运和热导特性

采用散射矩阵方法,研究了在应力自由和硬壁两种典型的边界条件下含半圆弧形腔的量子波导中声学声子输运和热导性质.结果表明在两种边界条件下声子透射谱和热导有着不同的特征.在应力自由边界条件下,能观察到普适的量子化热导现象,当结构为一理想的量子线时,在低温区域有一个量子化平台出现,而当半圆弧形结构存在时,非均匀横向宽度引发的弹性散射使得量子化平台被破坏;在硬壁边界条件下,不可能观察到量子化热导现象,热导随温度的增加单调上升;计算结果表明还可以通过调节半圆弧形结构的半径来调控声子的输运概率和热导. 关键词： 声学声子输运 热导 量子体系     

Thermal transport in semiconductor nanostructures,graphene,and related two-dimensional materials

We review experimental and theoretical results on thermal transport in semiconductor nanostructures(multilayer thin films, core/shell and segmented nanowires), single-and few-layer graphene, hexagonal boron nitride, molybdenum disulfide, and black phosphorus. Different possibilities of phonon engineering for optimization of electrical and heat conductions are discussed. The role of the phonon energy spectra modification on the thermal conductivity in semiconductor nanostructures is revealed. The dependence of thermal conductivity in graphene and related two-dimensional(2 D) materials on temperature, flake size, defect concentration, edge roughness, and strain is analyzed.     

Phonon Transport and Thermal Conductivity in an Acoustic Filter

We investigate the phonon ballistic transmission and the thermal conductivity in a dielectric quantum structure. It is found that these observable quantities sensitively depend on geometric parameters, and are of quantum character. The total transmission coetfficient as a function of the reduced waveguide-length exhibits periodical behaviour and the reduced thermal conductance decreases below the ideal universal value for the low temperature. Our results show that one can control the thermal conductivity of the structure and make all kinds of acoustic filters to match practical requirements in devices by adjusting the geometric parameters.     

多通道石墨纳米带中弹性声学声子输运和热导特性

采用非平衡格林函数方法, 在保持总的能量输出通道中石墨链数不变的条件下, 研究并比较了并列的石墨纳米带通道中弹性声学声子输运和热导特性. 结果表明, 能量输出通道的增加能降低每个能量输出通道的热导; 与能量输入热库最近的能量输出通道热导最大, 最远的能量输出通道热导最小; 中间能量输出通道的热导性质与并列的各输出通道的结构参数密切相关, 最近和最远的能量输出通道的热导性质仅与各自能量输出通道的结构参数有关; 粗糙边缘结构能有效调节各通道的热导; 总的热导性质与能量输出通道石墨链数、能量输出通道数以及边缘结构粗糙程度密切相关.     

螺旋纳米带中的声子输运

运用微分几何方法及形式散射理论,研究螺旋纳米带中的标量声子输运问题,计算了声子透射系数及热导率.数值结果表明,弯曲导致了声子模式之间的量子干涉,使总透射系数随能量变化的量子化台阶呈现振荡行为,有效地抑制了热导率. 关键词： 螺旋纳米带 声子输运 形式散射理论 微分几何方法