硅纳米薄膜法向热导率的进一步分析

应用非平衡分子动力学方法进一步研究了平均温度为300K、厚度为2.715nm-43.44nm的单晶硅薄膜的法向热导率,模拟结果表明,薄膜热导率低于同温度下单晶硅的实验值,存在显著的尺寸效应,当膜厚度在20nm以下时,法向热导率随尺度减小而线性减小,当膜厚度大于20nm时法向热导率随尺度呈现二阶多项式变化。法向热导率的变化规律与面向热导率的变化规律类似,表明薄膜厚度和表面晶格结构对声子传热影响的复杂性。     

氩晶体薄膜法向热导率的分子动力学模拟

结合卫星“微型核”的特点，研究电介质薄膜中的导热机理以及薄膜厚度对导热系数的影响.以结构较为简单、具有可靠势能函数，实验数据较为丰富和可靠的氩的(fcc)晶体为模型,采用平衡分子动力学方法(EMD)和各向异性非平衡分子动力学方法(NEMD)计算了氩晶体及其法向薄膜的热导率,并与实验结果进行比较.模拟结果表明，氩晶体纳米薄膜的热导率显著小于对应大体积晶体的实验值，具有明显的尺寸效应.在氩薄膜厚度为2.124—5.310nm的模拟范围内,薄膜的法向热导率随着薄膜厚度的增加而呈近似线性增加. 关键词： 热导率 纳米薄膜 尺寸效应 平衡分子动力学 非平衡分子动力学     

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。     

纳米VO2/ZnO复合薄膜的热致变色特性研究

为提高VO₂薄膜的热致变色性能,采用纳米结构和复合结构二者相结合的方法,通过磁控溅射技术先在玻璃衬底上制备高(002)取向ZnO薄膜,再在ZnO层上室温沉积钒金属薄膜,最后经热氧化处理获得纳米结构VO₂/ZnO复合薄膜.利用变温拉曼光谱观察分析了VO₂/ZnO薄膜相变前后的晶格畸变和键态的演变过程,讨论了薄膜的结构与热致红外开关特性和相变温度的内在关系.结果显示,与相同条件获得的同厚度的单层VO₂薄膜相比,纳米VO关键词： ZnO 2')" href="#">VO₂ 纳米复合薄膜 热致变色 拉曼光谱     

氧化硅层厚度对Si/SiO2界面电子态结构与光学性质的影响

在氧化硅上生长纳米硅晶,保持氧化硅的直接带隙结构,降低其能带带隙,以用于发光和光伏。采用基于密度泛函理论的第一性原理研究了块体α-方石英、薄膜α-方石英、Si/SiO₂界面的电子态结构和Si/SiO₂界面的光学性质。结果显示,其均为直接带隙半导体,当薄膜α-方石英厚度和Si/SiO₂界面氧化硅层厚度逐渐减小时,能带带隙均逐渐变大,表现出明显的量子限制效应。光学性质计算结果表明：Si/SiO₂界面虚部介电峰和吸收峰的峰值随氧化硅层厚度降低而显著升高,且峰位向高能量方向蓝移。使用脉冲激光沉积制备了氧化硅上硅晶薄膜,测量了Si/SiO₂界面样品的PL光谱,在670 nm处存在一个强的发光峰,在波长超过830 nm后,Si/SiO₂界面样品的发光强度不断升高。因此,可以通过控制Si/SiO₂界面氧化硅层厚度有效地调控Si/SiO₂界面的电子态结构和光学性质,引进边缘电子态,调控其带隙进入1～2 eV区间,获取硅基发光材料...     

离子注入Zn的Si(001)基片热氧化制备纳米ZnO团簇及其生长行为研究

采用离子注入技术将Zn离子注入Si（001）基片,并在大气环境下加热氧化制备了ZnO纳米团簇.利用电子探针、薄膜X射线衍射仪、原子力显微镜和透射电子显微镜,对注入和热氧化后的薄膜成分、表面形貌和微观结构进行表征,探讨了热氧化温度以及注入剂量对纳米ZnO团簇的成核过程及生长行为的影响.结果表明,Zn离子注入到Si基片表面后形成了Zn纳米团簇,热氧化过程中Zn离子向表面扩散,在表面SiO₂非晶层和Si基片多晶区的界面处形成纳米团簇.热氧化温度是影响ZnO纳米团簇结晶质量的一个重要参数.随着热氧化温度的升高,金属Zn的衍射峰强度逐渐变弱并消失,而ZnO的（101）衍射峰强度逐渐增强.当热氧化温度高于800 ℃以后,ZnO与SiO₂之间开始发生化学反应形成Zn₂SiO₄. 关键词： ZnO纳米团簇 离子注入 微观结构 形貌分析     

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.     

Co:BaTiO3/Si(100)纳米复合薄膜制备、微结构及其紫外光电子能谱研究

采用脉冲激光气相沉积(PLD)方法,在Si(100)晶面上制备了Co:BaTiO₃纳米复合薄膜.采用X射线衍射(XRD)结合透射电镜(TEM)方法研究了两种厚度Co:BaTiO₃纳米复合薄膜的晶体结构,当薄膜厚度约为30 nm时,薄膜为单一择优取向;当薄膜厚度约为100nm时,薄膜呈多晶结构.原子力显微镜(AFM)分析表明,当膜厚为30nm时,薄膜呈现明显的方形晶粒.采用紫外光电子能谱(UPS)研究了Co的价态和Co:BaTiO₃纳米复合薄 关键词： 3')" href="#">BaTiO₃ 纳米复合薄膜 紫外光电子能谱     

含有倾斜界面硅/锗超晶格的导热性能

采用非平衡分子动力学(NEMD)方法模拟含有倾斜界面的硅/锗(Si/Ge)超晶格在不同倾斜角、不同周期长度、不同样本长度和不同温度下的导热性能.模拟结果表明, Si/Ge超晶格的热导率随着界面倾斜角的增加而非单调变化.当周期长度为4—8原子层时,界面倾斜角为45°的热导率比其他界面倾斜角时热导率增大了一个数量级,且热导率随样本长度的增加而增加,随温度的增加而减小.然而当周期长度为20原子层时,由于声子局域化的存在,热导率对样本长度和温度的依赖性都较弱.     

Al/ZnO:Al薄膜结构的荧光增强效应

利用物理气相沉积设备制备了Al/ZnO:Al薄膜样品,研究了该薄膜结构的发光特性。结果表明,在ZnO:Al薄膜表面镀一层Al岛薄膜可以增强其带边荧光,同时在475 nm附近产生蓝光峰。通过在Al岛薄膜和ZnO:Al薄膜之间引入一层5 nm的Ta₂O₅绝缘层可以使ZnO:Al薄膜的带边荧光和蓝光显著增强,并随着Ta₂O₅绝缘层厚度的增大而减弱。通过对Al/ZnO:Al样品进行退火处理可以使带边荧光和蓝光峰分别增强9倍和83倍。基于局域表面等离子体共振理论,计算了Al/ZnO:Al纳米结构的光学散射和吸收截面曲线。实验结果与理论计算相一致。     

Structures and magnetic behaviours of TiO2-Mn-TiO2 multilayers

The TiO2-Mn-TiO2 multilayers are successfully grown on glass and silicon substrates by alternately using radio frequency reactive magnetron sputtering and direct current magnetron sputtering. The structures and the magnetic behaviours of these films are characterised with x-ray diffraction, transmission electron microscope (TEM), vibrating sample magnetometer, and superconducting quantum interference device (SQUID). It is shown that the multi-film consists of a mixture of anatase and rutile TiO2 with an embedded Mn nano-film. It is found that there are two turning points from ferromagnetic phase to antiferromagnetic phase. One is at 42 K attributed to interface coupling between ferromagnetic Mn3O4 and antiferromagnetic Mn2O3, and the other is at 97 K owing to the interface coupling between ferromagnetic Mn and antiferromagnetic MnO. The samples are shown to have ferromagnetic behaviours at room temperature from hysteresis in the M-H loops, and their ferromagnetism is found to vary with the thickness of Mn nano-film. Moreover, the Mn nano-film has a critical thickness of about 18.5 nm, which makes the coercivity of the multi-film reach a maximum of about 3.965×10 2 T.     

Influence of growth temperature of TiO2 buffer on structure and PL properties of ZnO films

A series of ZnO films with TiO₂ buffer on Si (1 0 0) substrates were prepared by DC reactive sputtering. Growth temperature of TiO₂ buffer changed from 100 °C to 400 °C, and the influence on the crystal structures and optical properties of ZnO films have been investigated. The XRD results show that the ZnO films with TiO₂ buffer have a hexagonal wurtzite structure with random orientation, and with the increase of growth temperature of TiO₂ buffer, the residual stresses were released gradually. Specially, the UV emission enhanced distinctly and FWHMs (full width half maximum) decreased linearly with the increasing TiO₂ growth temperature. The results all come from the improvement of crystal quality of ZnO films.     

Controlling the orientation of ZnO nanorod arrays using TiO<Subscript>2</Subscript> thin film templates dip-coated by sol–gel

The oriented ZnO nanorod arrays have been synthesized on a silicon wafer that coated with TiO₂ films by aqueous chemical method. The morphologies, phase structure and the photoluminescence (PL) properties of the as-obtained product were investigated by field-emission scanning electron microscopy (FE-SEM), X-ray diffractometer (XRD), transmission electron microscope (TEM) and PL spectrum. The nanorods were about 100 nm in diameter and more than 1 μm in length, which possessed wurtzite structure with a c axis growth direction. The room-temperature PL measurement of the nanorod arrays showed strong ultraviolet emission. The effect of the crystal structure and the thickness of TiO₂ films on the morphologies of ZnO nanostructures were investigated. It was found that the rutile TiO₂ films were appropriate to the oriented growth of ZnO nanorod arrays in comparison with anatase TiO₂ films. Moreover, flakelike ZnO nanostructures were obtained with increasing the thickness of anatase TiO₂ films.     

亚纳米厚的氧化铝包裹层可以显著提高负载型金纳米颗粒催化剂的热稳定性

负载型金纳米颗粒催化剂在许多催化反应中展现出非常好的催化活性,但是金纳米颗粒在高温等反应条件下容易烧结团聚,极大地限制了金催化剂的应用。利用原子层沉积技术在Au/TiO₂催化剂表面分别精确沉积了一层超薄的二氧化钛和氧化铝包裹层,并对比研究了包裹层对金纳米颗粒的热稳定性影响。原位红外漫反射CO吸附和x-射线光电子能谱数据证实了氧化物包裹层的存在。发现亚纳米厚的氧化铝包裹层能够在600 C完全避免金纳米颗粒的团聚;相反,二氧化钛包裹层对金纳米颗粒稳定性的提高没有明显效果。通过CO氧化探针反应的活性测试,发现随着煅烧温度的升高氧化铝包裹的Au/TiO₂ 催化剂的活性逐渐提高,表明高温处理可以促进被包裹金原子的暴露并表现出催化活性。提供了提高金纳米颗粒稳定性的有效方法,为拓展金催化剂在条件苛刻的反应中的应用奠定了技术基础.     

α-Al_2O_3介孔材料导热特性的模拟

本文针对α-Al2O3有序介孔材料的导热特性开展分子动力学模拟分析.提出了一种保证电中性的孔道结构构造方法;采用逆非平衡分子动力学方法(muller-plathe法),选取Matsui势为作用势,模拟计算了Al2O3介孔晶体材料在不同环境温度下沿孔道轴向方向的热导率;并借助全面实验分析法,设计了模拟条件,以考察孔径和孔隙率对热导率的影响.模拟结果显示:介孔Al2O3热导率先随温度的升高呈上升趋势,并在200—400 K之间取得极值;而后在400—1400 K范围内,热导率随温度的升高几乎呈线性下降.孔隙率一定时,随孔径增大,介孔Al2O3材料比表面积降低,界面散射的抑制作用减弱,使材料热导率略有上升;孔径一定时,随孔隙率上升,孔道壁面声子数减少,材料热导率下降明显;相对于孔径因素,材料孔隙率对声子导热影响更大.     

Transport properties of a binary mixture of CO2ben N2 from the pair potential energy functions based on a semi-empirical inversion method

The potential energy surface of a CO₂-N₂ mixture is determined by using an inversion method, together with a new collision integral correlation [J. Phys. Chem. Ref. Data 19 1179 (1990)]. With the new invert potential, the transport properties of CO₂-N₂ mixture are presented in a temperature range from 273.15 K to 3273.15 K at low density by employing the Chapman-Enskog scheme and the Wang Chang-Uhlenbeck-de Boer theory, consisting of a viscosity coefficient, a thermal conductivity coefficient, a binary diffusion coefficient, and a thermal diffusion factor. The accuracy of the predicted results is estimated to be 2% for viscosity, 5% for thermal conductivity, and 10% for binary diffusion coefficient.     

Light-induced antifungal activity of TiO2 nanoparticles/ZnO nanowires

Antifungal activity of TiO₂/ZnO nanostructures under visible light irradiation was investigated. A simple chemical method was used to synthesize ZnO nanowires. Zinc acetate dihydrate, Polyvinyl Pyrrolidone and deionized water were used as precursor, capping and solvent, respectively. TiO₂ nanoparticles were deposited on ZnO nanowires using an atmospheric pressure chemical vapor deposition system. X-ray diffraction pattern of TiO₂/ZnO nano-composite has represented the diffraction peaks relating to the crystal planes of the TiO₂ (anatase and rutile) and ZnO. TiO₂/ZnO nanostructure antifungal effect on Candida albicans biofilms was studied and compared with the activity of TiO₂ nanoparticles and ZnO nanowires. The high efficiency photocatalytic activity of TiO₂ nanoparticles leads to increased antifungal activity of ZnO nanowires. Scanning electron microscope was utilized to study the morphology of the as prepared nanostructures and the degradation of the yeast.     

First-principles calculation of elastic and thermodynamic properties of Ni2MnGa Heusler alloy

The equilibrium lattice parameter, heat capacity, thermal expansion coefficient and bulk modulus of Ni 2 MnGa Heusler alloy are successfully obtained using the first-principles plane-wave pseudopotential (PW-PP) method as well as the quasi-harmonic Debye model. We analyse the relationship between bulk modulus B and temperature T up to 800 K and obtain the relationship between bulk modulus B and pressure at different temperatures. It is found that the bulk modulus B increases monotonically with increasing pressure and decreases with increasing temperature. The pressure dependence of heat capacity C v and thermal expansion α at various temperatures are also analysed. Finally, the Debye temperature of Ni 2 MnGa is determined from the non-equilibrium Gibbs function. Our calculated results are in excellent agreement with the experimental data.     

Dielectric and spectroscopic investigations of lithium aluminium zirconium silicate glasses mixed with TiO2

Li₂O–Al₂O₃–ZrO₂–SiO₂ glasses mixed with different concentrations of TiO₂ (ranging from 0 to 5.0?mol%) were synthesised and their dielectric properties (dielectric constant, loss tan?δ, a.c. conductivity σ) investigated over wide ranges of frequency and temperature. Studies of optical absorption, ESR, infrared (IR) and photoluminescence properties have also been undertaken. A decrease in dielectric parameters with increasing concentrations of TiO₂ has been observed and this is attributed to an increasing proportion of titanium ions occupying network-forming positions rather than going into interstitial positions. A.C. conductivity in the high-temperature region appears to be connected both to electronic transfer and ionic movements, but conduction attributed to such processes seems to be hampered by the entry of titanium ions into the network-forming positions. Analysis of the results of the IR spectral studies have indicated that there is a decreasing degree of disorder in the glass network with increasing TiO₂ content. The optical absorption and ESR spectral studies have revealed that titanium ions exist in both Ti³⁺ and Ti⁴⁺ states in the glasses. Luminescence spectra exhibited an emission band in the visible region and the luminescence efficiency increased with TiO₂ content. The excitation of substitutionally positioned octahedral Ti⁴⁺ ions is identified as being responsible for the observed luminescence emission.     

Room temperature ferromagnetism in vacuum-annealed TiO2 thin films

Thin films of pure TiO₂ have been prepared using both spin-coating and sputter-deposition techniques on sapphire and quartz substrates. The structural characteristics of the films have been investigated in detail using Raman spectroscopy and high-resolution transmission electron microscopy (HRTEM). When annealed in vacuum, all films demonstrate room temperature ferromagnetism, while the air-annealed samples show much smaller, often negligible, magnetic moments. The magnetization of the vacuum-annealed sputtered samples depends on film thickness, with the volume magnetization decreasing monotonically with increasing thickness. Furthermore, the magnetization per unit area also decreases slightly with increasing film thickness. These results suggest that ferromagnetism in the vacuum-annealed TiO₂ films is mediated by surface defects or interfacial effects, but does not arise from stoichiometric crystalline TiO₂.