表面粗糙度对薄膜面向热导率的影响研究

通过求解声子辐射输运方程(EPRT)计算得到了薄膜的面向晶格热导率.在薄膜界面采用与声子波长相关的镜反射率模型,考虑了薄膜的厚度、温度和表面粗糙度等对其热导率的影响.结果表明,界面粗糙度对薄膜热导率的影响很大.减小界面粗糙度,会使得薄膜热导率大大增加.另外,薄膜厚度减小使得热导率峰值对应的温度增加.     

硅纳米线晶格热导率的理论分析

考虑空间尺度对声子群速度的影响,采用Callaway热导率模型计算了单晶硅纳米线的晶格热导率,讨论了三声子Umklapp过程、电子-声子散射、缺陷-声子散射以及边界-声子散射对热导率的影响.结果表明,纳米线的热导率比体材料小一个数量级,与不考虑受限声子群速度的结果相比,和实验符合得更好.另外,边界散射使得高温区的热导率体现出与温度几乎无关的特性.     

声子频率对同位素掺杂硅声子散射的影响

点缺陷对声子的散射是影响电绝缘体热导率的重要机制之一,其中声子频率是影响声子散射的重要因素．本文主要研究声子频率对同位素掺杂硅声子散射的影响。首先产生一个窄频率范围的声子波包,然后使用分子动力学(MD)模拟声子在同位素掺杂硅中的散射过程,在原子尺度下清晰展示了声子对同位素掺杂的散射过程,并对能量的透射率和反射率进行分析。将模拟结果和已发表的理论结果相比较,在单个同位素掺杂缺陷下,在临近共振频率区域内用改进的R.O.Pohl公式成功的拟合了MD结果,这一结果会对在较宽频率包括非色散和色散声子范围内构造声子热传导公式有帮助.对于在较高的掺杂浓度下,声子频率对声子散射特性的影响还需要更进一步的研究。     

硅纳米薄膜中声子弹道扩散导热的蒙特卡罗模拟

通过建立声子散射概率函数描述声子在输运过程中的散射,提出了一种模拟声子弹道扩散导热的蒙特卡罗方法,并将其应用于硅纳米薄膜中的稳态和瞬态弹道扩散导热过程的研究. 提出的蒙特卡罗方法对边界发射的声子束进行跟踪,根据散射概率函数模拟声子束在传播区域内经历的散射过程,并通过统计声子束的分布得到温度分布. 稳态导热过程的模拟发现,尺寸效应会引起边界温度跳跃,其值随着Knudsen数的增大而增大;计算的硅纳米薄膜的热导率随着厚度的增大而增大,与文献中的实验数据和理论模型相符. 通过瞬态导热过程的模拟得到了纳米薄膜内的温度分布随时间的变化,发现瞬态导热过程中的热波现象与空间尺度相关,材料尺寸越小,弹道输运越强,薄膜中的热波现象也越显著. 关键词： 纳米薄膜 弹道扩散导热 蒙特卡罗模拟 尺寸效应     

纤锌矿GaN外延层薄膜热膨胀行为的变温Raman散射研究

本文对纤锌矿结构GaN外延层薄膜的热膨胀行为进行了研究,结合热膨胀系数的物理意义与变温Raman散射时声子频移的变化规律,研究了热膨胀系数与变温Raman散射之间的关系.结果表明:通过测量Raman声子E_2(high),A_1(TO)和E_1(TO)频移与温度之间的线性关系,结合相应声子Gruneisen参数的涵义,可对纤锌矿结构GaN外延层薄膜在一定温度范围内的热膨胀系数进行测量.本文提供了一种表征纤锌矿结构GaN外延层薄膜热膨胀行为的有效方法,为进一步研究III族氮化物外延层薄膜在生长过程中热膨胀系数的匹配、降低外延层薄膜中的位错密度并提高发光二极管的发光效率提供了理论依据.     

飞秒激光抽运探测热反射法对金属纳米薄膜超快非平衡传热的研究

随着微电子器件尺寸的减小、 工作频率的提高, 金属薄膜中电子与声子将处于非平衡状态, 这将导致微电子器件的热阻增大. 为准确地对这些微电子器件进行热管理, 电子-声子耦合系数的测量变得越来越重要. 本文采用飞秒激光抽运-探测热 反射法研究了不同厚度的金属纳米薄膜的非平衡传热过程. 通过抛物两步模型对实验数据进行拟合, 在拟合过程中引入电子温度与声子温度对反射率影响的比例关系, 从而优化了拟合结果. 通过对不同厚度的Ni膜与Al膜的电子-声子耦合系数的研究, 表明金属薄膜中的电子-声子耦合系数并不随薄膜厚度的改变发生变化. 实验结果还验证了探测光的反射率同时受到电子温度和声子温度的影响, 并通过数据分析量化了电子温度和声子温度对反射率的影响系数.     

固态金属中声子热传递的分子动力学模拟研究

固态金属中的热传递是声子和自由电子共同作用的结果。自由电子引起的热导率可以通过电导率,利用Wiedemann-Franz定律得到,声子引起的热导率目前仍然不能进行实验测量,只能借助其他方法来研究。本文采用非平衡分子动力学(NEMD)方法,用镶嵌原子方法(EAM)势能模型,模拟计算了不同厚度(1.760-10.56nm)金属镍薄膜中由于声子-声子作用引起的热导率。然后根据纳米厚度金属薄膜的热导率借助关联式推到宏观尺度下由于声子-声子作用引起的热导率。结果表明,对于纳米厚度金属薄膜,由于声子-声子作用引起的热导率比块体金属镍的热导率小一个数量级;薄膜厚度越小,声子-声子作用引起的热导率越小;对于块体金属镍,由于声子-声子作用引起的热导率约占其总热导率的33.0%左右。     

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.     

Mg2Sn电子结构及热力学性质的第一性原理计算

采用基于第一性原理的赝势平面波方法系统地计算了Mg₂Sn基态的电子结构、弹性常数和热力学性质.计算结果表明Mg₂Sn的禁带宽度为0.1198eV.运用线性响应方法确定了声子色散关系和态密度,得出Mg₂Sn的热力学性质如等容比热和德拜温度.计算Mg₂Sn的热导率并与实验数据相比较. 关键词： 第一性原理 电子结构 弹性常数 热力学性质     

多约束纳米结构的声子热导率模型研究

纳米技术的快速发展使得对微纳尺度导热机理的深入研究变得至关重要. 理论和实验都表明, 在纳米尺度下声子热导率将表现出尺寸效应. 基于声子玻尔兹曼方程和修正声子平均自由程的方法得到了多约束纳米结构的声子热导率模型, 可以描述多个几何约束共同作用下热导率的尺寸效应. 不同几何约束对声子输运的限制作用可以分开计算, 总体影响则通过马西森定则进行耦合. 对于热流方向的约束, 采用扩散近似的方法求解声子玻尔兹曼方程; 对于侧面边界约束, 采用修正平均自由程的方法计算边界散射对热导率的影响. 得到的模型能够预测纳米薄膜(法向和面向)及有限长度方形纳米线的热导率随相应特征尺寸的变化. 与蒙特卡罗模拟及硅纳米结构热导率实验值的对比验证了模型的正确性.     

Lateral Epitaxy Overgrown（LEO）GaN导热系数的数值研究

利用修正的Callaway模型对含杂质、位错、以及同位素的LEO GaN的导热系数进行了研究,计算表明同位素对LEO GaN的导热系数影响较大,而位错和杂质大于一定值时其值才对导热系数产生影响.     

Thermal conductivity, dislocation density and GaN device design

The performance of high power transistor devices is intimately connected to the substrate thermal conductivity. In this study, the relationship between thermal conductivity and dislocation density is examined using the 3 omega technique and free standing HVPE GaN substrates. Dislocation density is measured using imaging cathodoluminescence. In a low dislocation density regime below 10⁵ cm⁻², the thermal conductivity appears to plateau out near 230 W/K m and can be altered by the presence of isotopic defects and point defects. For high dislocation densities the thermal conductivity is severely degraded due to phonon scattering from dislocations. These results are applied to the design of homoepitaxially and heteroepitaxially grown HEMT devices and the efficiency of heat extraction and the influence of lateral heat spreading on device performance are compared.     

Microstructural properties of GaN grown on a Si(110) substrate by gas-source molecular beam epitaxy: Dependence on the ammonia flux

The microstructural properties of a GaN thin film grown on a Si(110) substrate under various ammonia (NH₃)-flux conditions were observed to study growth mode and defect evolution. The surface flatness of GaN thin films was improved with the increase of the NH₃ flux while the thickness was decreased by increasing the NH₃ flux. In addition, the crystalline quality of the GaN film grown under the lower NH₃ flux (100 sccm) was better than that of the film under the higher NH₃ flux (400 sccm). The different dislocation behaviors depending on NH₃ fluxes were observed; the low density of dislocations was measured and most of dislocations penetrating the thin film was mixed- and edge-type dislocations when GaN was grown under the low NH₃ flux condition while the high density of dislocation and many mixed- and screw-type dislocations penetrating the film were observed in the GaN film grown under the high NH₃ flux. These phenomena are demonstrated by using a kinetic model related to the role of NH₃.     

蓝宝石衬底上GaN/AlxGa1-xN超晶格插入层对AlxGa1-xN外延薄膜应变及缺陷密度的影响

室温300K下,由于Al_xGa_1-xN的带隙宽度可以从GaN的3.42eV到AlN的6.2eV之间变化,所以Al_xGa_1-xN是紫外光探测器和深紫外LED所必需的外延材料.高质量高铝组分Al_xGa_1-xN材料生长的一大困难就是Al_xGa_1-xN与常用的蓝宝石衬底之间大的晶格失配和热失配.因而采用MOCVD在GaN/蓝宝石上生长的Al_xGa_1-xN薄膜由于受张应力作用非常容易发生龟裂.GaN/Al_xGa_1-xN超晶格插入层技术是释放应力和减少Al_xGa_1-xN薄膜中缺陷的有效方法.研究了GaN/Al_xGa_1-xN超晶格插入层对GaN/蓝宝石上Al_xGa_1-xN外延薄膜应变状态和缺陷密度的影响.通过拉曼散射探测声子频率从而得到材料中的残余应力是一种简便常用的方法,Al_xGa_1-xN外延薄膜的应变状态可通过拉曼光谱测量得到.Al_xGa_1-xN外延薄膜的缺陷密度通过测量X射线衍射得到.对于具有相同阱垒厚度的超晶格,例如4nm/4nm,5nm/5nm,8nm/8nm的GaN/Al_0.3Ga_0.7N超晶格,研究发现随着超晶格周期厚度的增加Al_xGa_1-xN外延薄膜缺陷密度降低,Al_xGa_1-xN外延薄膜处于张应变状态,且5nm/5nmGaN/Al_0.3Ga_0.7N超晶格插入层Al_xGa_1-xN外延薄膜的张应变最小.在保持5nm阱宽不变的情况下,将垒宽增大到8nm,即十个周期的5nm/8nmGaN/Al_0.3Ga_0.7N超晶格插入层使Al_xGa_1-xN外延层应变状态由张应变变为压应变.由X射线衍射结果计算了Al_xGa_1-xN外延薄膜的刃型位错和螺型位错密度,结果表明超晶格插入层对螺型位错和刃型位错都有一定的抑制效果.透射电镜图像表明超晶格插入层使位错发生合并、转向或是使位错终止,且5nm/8nmGaN/Al_0.3Ga_0.7N超晶格插入层导致Al_xGa_1-xN外延薄膜中的刃型位错倾斜30°左右,释放一部分压应变.     

Exposure of defects in GaN by plasma etching

The effect of plasma exposure to n-type GaN surfaces has been examined. Etch pits are formed as a result of preferential sputtering at the sites of threading dislocations. Dark spots which are visible before plasma exposure can be attributed to screw dislocations, while those that emerge after plasma exposure are edge dislocations. The optimum condition for revealing defects clearly is derived, and has been adopted for the study of dislocations in a series of GaN epilayers grown under different conditions. A distinct trend in the dislocation density can be observed as the dopant concentration of the film varies. PACS 61.72.Ff; 68.37.Tj     

Atomic simulation of AlGaN film deposition on AlN template

In this article, we study the deposition of AlGaN film on AlN template by molecular dynamics (MD) simulations. The effects of growth temperature and film thickness on the dislocation of deposited AlGaN film are simulated and studied. The atomic structure of deposited AlGaN film is also investigated. We find that the dislocations usually occur at the interface between AlN template and AlGaN film and then extend towards the growth direction. The dislocation density decreases with the increase of AlGaN film thickness, which indicates that increasing the thickness of deposited AlGaN film to a certain extent is beneficial to reducing dislocation. In addition, increasing the growth temperature can also effectively reduce the dislocation in deposited AlGaN film. Furthermore, the crystallinity of deposited AlGaN film could be improved by increasing the growth temperature. This is consistent with the dislocation discussion. The mobility of adatoms increases as the growth temperature increases. So it is easier for adatoms to find their ideal lattice points at higher temperature. Thus the dislocation and other defects can be effectively reduced and the crystal quality of deposited AlGaN film could be improved.     

金属有机物化学气相沉积生长GaN薄膜的室温热电特性研究

采用金属有机物化学气相沉积技术生长了不同掺杂浓度的GaN薄膜, 并且通过霍尔效应测试和塞贝克效应测试, 表征了室温下GaN薄膜的载流子浓度、迁移率和塞贝克系数. 在实验测试的基础上, 计算了GaN薄膜的热电功率因子, 并且结合理论热导率确定了室温条件下GaN薄膜的热电优值(ZT). 研究结果表明: GaN薄膜的迁移率随着载流子浓度的增加而减小, 电导率随着载流子浓度的增加而增加; GaN 薄膜材料的塞贝克系数随载流子浓度的增加而降低, 其数量级在100–500 μV/K范围内; GaN薄膜材料在载流子浓度为1.60×10¹⁸ cm^-3时, 热电功率因子出现极大值4.72×10^-4 W/mK²; 由于Si杂质浓度的增加, 增强了GaN薄膜中的声子散射, 使得GaN薄膜的热导率随着载流子浓度的增加而降低. GaN薄膜的载流子浓度为1.60×10¹⁸ cm^-3时, 室温ZT达到极大值0.0025.     

The influence of an SixNy interlayer on a GaN film grown on an Si（lll） substrate

<正>A method to drastically reduce dislocation density in a GaN film grown on an Si(111) substrate is newly developed. In this method,the Si_xN_y interlayer which is deposited on an A1N buffer layer in situ is introduced to grow the GaN film laterally.The crack-free GaN film with thickness over 1.7 micron is successfully grown on an Si(111) substrate. A synthesized GaN epilayer is characterized by X-ray diffraction(XRD),atomic force microscope(AFM),and Raman spectrum.The test results show that the GaN crystal reveals a wurtzite structure with the(0001) crystal orientation and the full width at half maximum of the X-ray diffraction curve in the(0002) plane is as low as 403 arcsec for the GaN film grown on the Si substrate with an Si_xN_y interlayer.In addition,Raman scattering is used to study the stress in the sample.The results indicate that the Si_xN_y interlayer can more effectively accommodate the strain energy.So the dislocation density can be reduced drastically,and the crystal quality of GaN film can be greatly improved by introducing an Si_xN_y interlayer.     

THERMAL CONDUCTIVITY OF METALLIC WIRES

The effect of radial thickness on the thermal conductivity of a free standing wire is investigated. The thermal conductivity is evaluated using the Boltzmann equation. A simple expression for the reduction in conductivity due to the increase of boundary scattering is presented. A comparison is made between the experimental results of indium wires and the theoretical calculations. It is shown that this decrease of conductivity in wires is smaller than that in film where heat flux is perpendicular to the surface.