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.     

Thermal conductance associated with six types of vibration modes in quantum wire modulated with quantum dot

We study the ballistic phonon transport and thermal conductance of six low-lying vibration modes in quantum wire modulated with quantum dot at low temperatures. A comparative analysis is made among the six vibrational modes. The results show that the transmission rates of the six vibrational modes relative to reduced frequency display periodic or quasi-periodic oscillatory behavior. Among the four acoustic modes, the thermal conductance contributed by the torsional mode is the smallest, and the thermal conductances of other acoustic modes have adjacent values. It is also found that the thermal conductance of the optical mode increases from zero monotonously. Moreover, the total thermal conductance in concavity-shaped quantum structure is lower than that in convexity-shaped quantum structure. These thermal conductance values can be adjusted by changing the structural parameters of the quantum dot.     

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     

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     

量子点调制的一维量子波导中声学声子输运和热导

利用散射矩阵方法,比较了被一维凸形量子点、凹形量子点调制的量子线中膨胀模的声子输运和热导性质. 研究结果表明: 声子的输运概率与热导受制于量子点几何结构,具有凸形量子点结构的量子线中声子输运概率与热导K_CV大于具有凹形量子点结构的量子线中声子输运概率与热导K_CC. 两者热导之比K_CV/K_CC依赖于一维量子点的具体结构,且随着温度及主量子线与量子点横截面的边长差Δ_SL的增加而增加. 两种具有不同散射结构的一维量子线中热输运性质的区别在于凸形量子点结构中膨胀模数量总是大于凹形量子点结构中膨胀模数量的缘故. 关键词： 声学声子输运 热导 量子结构     

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.     

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。     

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.     

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.     

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.     

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.     

Quantum conductance through a uniform scatterer in a narrow-wire semiconductor

The quantum conductance for electrons scattering from a uniform scatterer in a narrow-wire semiconductor is calculated. Instead of getting the conductance directly from the calculation of transmission coefficient, we calculate the reflection coefficient instead. The transmission coefficient is then calculated by using the conservation law, T=I−R. This alternative method can avoid the instability of the conductance obtained by including more evanescent modes for a finite-range scatterer in a narrow-wire semiconductor. This method is applied to a semi-infinite strip potential barrier and a rectangular potential barrier in a narrow wire. The quantum stepwise conductance is obtained in both cases. For a repulsive rectangular potential barrier, there are oscillations in each stepwise conductance. For an attractive rectangular potential barrier, there exist multiple quasi-bound states below the sub-band energies which can cause the drop of the quantum conductance. The effect of the continuum quasi-bound states diminishes as the energy of the incident electron increases, but the influence of the discrete quasi-bound states still persists.     

Low-temperature heat transfer in nanowires

A new regime of low-temperature heat transfer in suspended nanowires is predicted. It takes place when (i) only "acoustic" phonon modes of the wire are thermally populated and (ii) phonons are subject to the effective elastic scattering. Qualitatively, the main peculiarities of heat transfer originate due to the appearance of the flexural modes with high density of states in the wire phonon spectrum. They give rise to the T(1/2) temperature dependence of the wire thermal conductance. Experimental situations where the new regime is likely to be detected are discussed.     

含双T形量子结构的量子波导中声学声子输运和热导

采用散射矩阵方法, 研究了含双T形量子结构的量子波导中声学声子输运和热导性质. 结果表明: 在极低温度, 双T形量子结构能增强低温热导; 相反地, 在相对较高的温度范围, 双T形量子结构能降低低温热导. 而在整个低温范围内, 增加散射区域最窄处的宽度能增强低温热导. 计算结果表明可以通过调节含双T形量子结构的量子波导结构来调控声子的输运概率和热导. 关键词： 声学声子输运 热导 量子结构     

Influence of surface scattering on the thermal properties of spatially confined GaN nanofilm

Gallium nitride(GaN), the notable representative of third generation semiconductors, has been widely applied to optoelectronic and microelectronic devices due to its excellent physical and chemical properties. In this paper, we investigate the surface scattering effect on the thermal properties of GaN nanofilms. The contribution of surface scattering to phonon transport is involved in solving a Boltzmann transport equation(BTE). The confined phonon properties of GaN nanofilms are calculated based on the elastic model. The theoretical results show that the surface scattering effect can modify the cross-plane phonon thermal conductivity of GaN nanostructures completely, resulting in the significant change of size effect on the conductivity in GaN nanofilm. Compared with the quantum confinement effect, the surface scattering leads to the order-of-magnitude reduction of the cross-plane thermal conductivity in GaN nanofilm. This work could be helpful for controlling the thermal properties of Ga N nanostructures in nanoelectronic devices through surface engineering.     

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.     

The influence of boundary conditions on thermal conductance in semiconductor quantum wire with structural defect

Using the scattering-matrix method, we investigate the influences of boundary conditions on thermal conductance in quantum wire with structural defect. A comparison between the thermal conductances is made when stress-free, hard-wall, and mixed boundary conditions are applied for acoustic transport leads. The results show that the quantized thermal conductance plateau at very low temperature can be observed only in transport lead with stress-free boundary condition. For hard-wall or mixed boundary conditions, qualitatively different thermal conductance characteristics are found. Moreover, we find that the behavior of the thermal conductance sensitively depend on the geometric parameters and the position of the defect in quantum wire.     

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.     

超晶格和层状结构传热特性的连续模型及其在能源材料设计中的应用

层状材料和超晶格结构为提高热电材料和隔热涂层提供了新的设计思路, 并成为最近的研究热点. 应用连续波动方程和线性阻尼理论, 本文研究了此类材料中的声子输运特性. 给出了在整个相空间里的界面调制和声子局域化效应, 得出了超晶格材料热导率的上极限和下极限; 同时, 分析表明界面锐化加强了声子带隙, 使得部分模态的声子局域化加强. 最后, 通过对石墨烯/氮化硼超晶格(G/hBN)和硅/锗超晶格的分子模拟(Si/Ge), 验证了该理论模型. 该方法适用于所有的层状材料和超晶格结构, 对此类新能源材料的设计提供了普适的设计思路.