面向应力对GaN晶格热导率的影响研究

本文针对GaN基电子器件散热的背景,基于第一性原理计算方法,系统研究了氮化镓的声子性质和晶格热导率以及面向应力对这些性质的影响。计算表明,面向应力会造成热导率的显著变化,在+5%拉应力下室温热导率降低63%,在-5%压应力下室温热导率增加53%。同时应力造成了热导率各向异性的改变,自由状态下室温热导率的各向异性较弱,由于应力对群速度作用的各向异性,拉应力下法向热导率显著高于面向热导率,压应力下则相反。     

氢化非晶硅薄膜的热导率研究

采用铂电极为加热电阻,研究了厚度为300—370nm等离子体化学气相沉积(PECVD)工艺制备的氢化非晶硅(a-Si：H)薄膜的热导率随衬底温度的变化规律.用光谱式椭偏仪拟合测量薄膜的厚度,得到了沉积速率随衬底温度变化规律,傅里叶红外(FTIR)表征了在KBr晶片衬底上制备的a-Si：H薄膜的红外光谱特性,SiH原子团键合模的震动对热量的吸收降低了薄膜热导率.从动力学角度分析了薄膜热导率随平均温度升高而增大的原因,并比较了声子传播和自由电子移动在a-Si：H薄膜热导率变化上的作用差异. 关键词： 非晶硅 热导率 薄膜 热能     

铝纳米薄膜热导率的实验研究

金属纳米薄膜作为一种典型的纳米材料,已广泛应用于信息技术领域。研究表明,随着金属薄膜特征尺寸的减小,金属薄膜体现出与常规不同的热输运特性。本文采用飞秒激光泵浦-探测实验方法,结合抛物两步模型和修正的抛物两步模型,对铝纳米薄膜热导率进行研究。结果表明,考虑了声子热导率修正的抛物两步模型比抛物两步模型更能准确描述热反射信号。拟合得到铝膜热导率分别为98 W·m~(-1)·K~(-1)和94 W.m~(-1)·K~(-1),小于铝的体材料热导率,铝纳米薄膜热导率具有尺度效应,同时拟合得到声子热导率为2.8 W·m~(-1)·K~(-1),提出一种利用飞秒激光泵浦-探测测量声子热导率的方法。     

分子动力学模拟铜薄膜的热导率

采用分子动力学(MD)方法模拟铜薄膜的热导率,给出了厚度在100~400nm、温度在100~600K范围内铜薄膜热导率对尺寸及温度的依赖关系.     

二氧化硅纳米薄膜非平衡热导率研究

二氧化硅纳米绝缘薄膜的传热是靠声子在薄膜的振动实现的.声子在纳米薄膜结构中传输的非平衡性影响了薄膜的热导率,3ω实验方法是一种可以对薄膜热导率进行瞬时测量的方法,本文采用3ω方法分别测量低频率段和高频段的二氧化硅薄膜温升及二氧化硅薄膜的热导率,对二氧化硅薄膜的非平衡热导率进行了分析.     

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.     

高温高压下铁热导率的第一性原理研究

铁在高压高温下的热导率是研究地球动力学和热演化的关键参数.在以往的研究中,铁的热导率主要归结于电子热导率,我们发现铁在高压下晶格振动对热导率的贡献不可忽略.本文利用晶格动力学和玻尔兹曼输运理论计算了铁的声子色散、Hugoniot状态方程和热导率.预测了铁在核幔边界附近温度约为3500K,在地球内核边界条件约为6500K.考虑晶格振动的热导率在地球核幔边界附近为112W/m K,在内核边界条件约为200W/mK.     

单晶硅薄膜面向热导率分子动力学研究

采用非平衡分子动力学方法(NEMD)研究了室温(300 K)下厚度为2～32 nm的单晶硅薄膜的沿膜平面方向的热导率,并使用Debye-Einstein模型对模拟温度进行了量子修正。模拟表明薄膜面向热导率小于相应的大体积值,并随膜厚度减小而减小,具有显著的尺寸效应。在模拟范围内膜面向热导率略大于其法向热导率;与声子气动力论的定性结果一致。晶体的表面弛豫和表面重构现象导致了MD模拟中体系总内能的升高。     

电子辐照GaN基LED的缺陷光学性能研究

采用基于第一性原理计算的平面波超软赝势方法,计算电子辐照后由简单缺陷引起的GaN外延材料的光学性能变化。首先计算出本征GaN晶体的性质作为研究缺陷性质变化的参照,着重分析了VN、V_(Ga)、GaN、Mg_(Ga)、Mg_(Ga)-O_N、Mg_(Ga)-VN、V_(Ga)-O_N等缺陷对光吸收谱的影响。由于In GaN多量子阱是主要的LED发光来源,还对不同In摩尔分数掺杂下的GaN进行了光学性质研究。结果表明:VN、GaN和In掺杂等缺陷使GaN主吸收峰出现红移且吸收系数均降低;而V_(Ga)、Mg_(Ga)、Mg_(Ga)-O_N、V_(Ga)-O_N均使GaN的主吸收峰出现蓝移,只是Mg_(Ga)缺陷使主吸收峰峰值增加,其余缺陷均使主峰吸收系数降低;Mg_(Ga)-VN仅仅减小了主峰峰值,并未改变光子吸收波长。研究结果表明,电子辐照后的缺陷会使材料性能发生变化。     

单晶硅薄膜法向热导率分子动力学研究

采用非平衡分子动力学方法（NEMD）研究了平均温度为 500K、厚度为 2～32nm的单晶硅薄膜的法向热导率。模拟结果表明,薄膜热导率显著低于对应温度下的体硅单晶的实验值,并随膜厚度减小以接近线性的规律减小。用声子气动力论模型的分析结果与NEMD模拟相一致,表明纳米单晶硅薄膜中声子平均自由程显著减小。     

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.     

Thermal conductivity of thermoelectric Al‐substituted ZnO thin films

ZnO:Al thin films with a low electrical resistivity were grown by magnetron sputtering on sapphire substrates. The cross‐plane thermal conductivity (κ = 4.5 ± 1.3 W/mK) at room temperature is almost one order of magnitude lower than for bulk materials. The thermoelectric figure of merit ZT at elevated temperatures was estimated from in‐plane power factor and the cross‐plane thermal conductivity at room temperature. It is expected that the thermal conductivity drops with increasing temperature and is lower in‐plane than cross‐plane. Consequently, the thin film ZT is at least three times higher than for bulk samples at intermediate temperatures. (© 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

基于X射线衍射的GaN薄膜厚度的精确测量

结合Williamson-Hall plot方法和线型分析方法的优点,提出了一种有效分离有限晶粒尺寸和非均匀应力等X射线衍射展宽效应的方法,可以用于GaN外延层厚度等参数的快速精确测量.用该方法对一系列在蓝宝石衬底上生长的厚度在0.7—4.2μm的GaN外延膜进行了测量,并与椭圆偏振光谱法测量结果进行了比较,结果表明其差别<4%,反应了这种方法的准确性. 关键词： GaN薄膜 厚度测量 X射线衍射     

Band structure investigations of GaN films using modulation spectroscopy

The paper presents investigation results concerning band structure of gallium nitride and position of intrinsic and associate defect levels. Main optical characteristics (transmission, reflection and luminescence) were measured in both ordinary and λ-modulation mode for epitaxy-grown GaN films, allowing to determine valence band splitting caused by spin-orbital interaction (48 meV) and crystalline field (10 meV). Analysis of photoluminescence spectra made it possible to identify main recombination mechanisms involving donor and acceptor levels formed by intrinsic point defects , and their associates.     

Two-dimensional square-Au_2S monolayer: A promising thermoelectric material with ultralow lattice thermal conductivity and high power factor

The search for new two-dimensional(2 D) harvesting materials that directly convert(waste) heat into electricity has received increasing attention. In this work, thermoelectric(TE) properties of monolayer square-Au_2S are accurately predicted using a parameter-free ab initio Boltzmann transport formalism with fully considering the spin–orbit coupling(SOC),electron–phonon interactions(EPIs), and phonon–phonon scattering. It is found that the square-Au_2S monolayer is a promising room-temperature TE material with an n-type(p-type) figure of merit ZT = 2.2(1.5) and an unexpected high n-type ZT = 3.8 can be obtained at 600 K. The excellent TE performance of monolayer square-Au_2S can be attributed to the ultralow lattice thermal conductivity originating from the strong anharmonic phonon scattering and high power factor due to the highly dispersive band edges around the Fermi level. Additionally, our analyses demonstrate that the explicit treatments of EPIs and SOC are highly important in predicting the TE properties of monolayer square-Au_2S. The present findings will stimulate further the experimental fabrication of monolayer square-Au_2S-based TE materials and offer an in-depth insight into the effect of SOC and EPIs on TE transport properties.     

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 analysis of GaN laser diodes in a package structure

Using the finite-element method,the thermal resistances of GaN laser diode devices in a TO 56 package for both epi-up configuration and epi-down configuration are calculated.The effects of various parameters on the thermal characteristics are analysed,and the thicknesses of the AlN submount for both epi-up configuration and epi-down configuration are optimized.The obtained result provides a reference for the parameter selection of the package materials.     

闪锌矿GaN弹性性质、电子结构和光学性质外压力效应的理论研究

采用基于密度泛函理论(DFT)的第一性原理平面波赝势方法,结合广义梯度近似(GGA)下的RPBE和局域密度近似(LDA)的CA-PZ交换-关联泛函对闪锌矿结构的GaN在高压的性质进行了系统研究. 计算结果表明:弹性常数、体模量、杨氏模量和能隙都具有明显的外压力效应,计算结果与实验值和理论值很好的符合. 同时利用计算的能带结构和态密度系统分析了GaN的介电函数、折射率、反射率、吸收系数和能量损失函数等光学性质及其外压力效应. 分析结果为GaN的设计与应用提供了理论依据. 关键词： 第一性原理计算 电子结构 光学性质 闪锌矿GaN     

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.     

Structural and optoelectronic properties of amorphous GaN thin films

Amorphous gallium nitride (a-GaN) thin films were deposited on glass substrate by electron beam evaporation technique at room temperature and high vacuum using N ₂ as carrier gas. The structural properties of the films was studied by X-ray diffraction (XRD) and scanning electron microscope (SEM). It was clear from XRD spectra and SEM study that the GaN thin films were amorphous. The absorbance, transmittance and reflectance spectra of these films were measured in the wavelength range of 300–2200 nm. The absorption coefficient spectral analysis in the sharp absorption region revealed a direct band gap of E _g = 3:1 eV. The data analysis allowed the determination of the dispersive optical parameters by calculating the refractive index. The oscillator energy E ₀ and the dispersion energy E _d, which is a measure of the average strength of inter-band optical transition or the oscillator strength, were determined. Electrical conductivity of a-GaN was measured in a different range of temperatures. Then, activation energy of a-GaN thin films was calculated which equalled E _a = 0:434 eV.