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。     

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。     

单晶Si表面离子束溅射沉积Co纳米薄膜的研究

采用离子束溅射沉积法，在单晶Si基片上制备了不同厚度(1—100nm)的Co纳米薄膜.利用原子力显微镜、X射线光电子能谱(XPS)仪和X射线衍射仪对不同厚度的Co纳米薄膜进行了分析和研究.结果表明：当薄膜厚度为1—10nm时，沉积颗粒形态随薄膜厚度增加将由二维生长的细长胞状过渡到多个颗粒聚集成的球状.当膜厚大于10nm时，小颗粒球聚集成大颗粒球，颗粒球呈现三维生长状态.表面粗糙度随膜厚的增加呈现先增加后减小的趋势，在膜厚为3nm时出现极值.XPS全程宽扫描和窄扫描显示：薄膜表面的元素成分为Co，化学态分别 关键词： 离子束沉积 纳米薄膜 X射线光电子能谱 X射线衍射     

纳米SiO2材料声子热输运的格子玻尔兹曼法模拟

根据德拜物理模型,采用格子玻尔兹曼方法（LBM）对纳米二氧化硅薄膜内的声子热输运特性进行了模拟分析,得到了薄膜内的温度响应特性;在此基础上,分析了其法向有效导热系数。计算结果表明,当努森数大于0．01时,薄膜边界处出现温度跳跃,呈现出明显的微纳米尺度传热特性;当薄膜厚度小于20nm时,减小厚度可使其有效导热系数迅速降低...     

磁控溅射制备铬薄膜的结构和光电学性质(英文)

用直流磁控溅射技术在石英基片上制备不同厚度(5nm～114nm之间)的铬膜.使用X射线衍射仪和分光光度计分别检测薄膜的结构和光学性质,利用德鲁特模型和薄膜的透射、反射光谱计算铬膜的厚度和光学常量,并采用Van der Pauw方法测量薄膜电学性质.结果表明:制备的铬薄膜为体心立方的多晶态,随着膜厚的增加,薄膜的结晶性能提高,晶粒尺寸增大;在可见光区域,当膜厚小于32nm时,随着膜厚的增加,折射率快速减小,消光系数快速增大,当膜厚大于32nm时,折射率和消光系数均缓慢减小并逐渐趋于稳定;薄膜电阻率随膜厚的增加为一次指数衰减.     

TiO2/ZnO纳米薄膜界面热导率的分子动力学模拟

采用平衡分子动力学方法及Buckingham势研究了金红石型TiO₂薄膜与闪锌矿型ZnO薄膜构筑的纳米薄膜界面沿晶面[0001](z轴方向)的热导率.通过优化分子模拟初始条件中的截断半径r_c和时间步后,计算并分析了平衡温度、薄膜厚度、薄膜截面大小对热导率的影响.研究表明,薄膜热导率受薄膜温度和厚度的影响很大,当温度由300 K升高600 K时,薄膜的热导率逐渐减小;当薄膜厚度由1.8 nm增大到5 nm时,热导率会逐渐增大;并在此基础 关键词： 热导率 分子动力学 2/ZnO纳米薄膜界面')" href="#">TiO₂/ZnO纳米薄膜界面 数值模拟     

磁控溅射制备铬薄膜的结构和光电学性质

用直流磁控溅射技术在石英基片上制备不同厚度(5 nm~114 nm之间)的铬膜.使用X射线衍射仪和分光光度计分别检测薄膜的结构和光学性质,利用德鲁特模型和薄膜的透射、反射光谱计算铬膜的厚度和光学常量,并采用Van der Pauw方法测量薄膜电学性质.结果表明:制备的铬薄膜为体心立方的多晶态,随着膜厚的增加,薄膜的结晶性能提高,晶粒尺寸增大;在可见光区域,当膜厚小于32 nm时,随着膜厚的增加,折射率快速减小,消光系数快速增大,当膜厚大于32 nm时,折射率和消光系数均缓慢减小并逐渐趋于稳定;薄膜电阻率随膜厚的增加为一次指数衰减.     

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     

单晶硅纳米薄膜面向导热MD研究的探讨

本文分析了经典分子动力学(Molecular Dynamics)技术在模拟厚度在纳米量级的单晶硅薄膜平行于薄膜平面方向的热导率时出现的用难,指出精确计算薄膜表面附近处的原子运动状态对于单晶硅纳米薄膜面向热导率的分子动力学模拟具有重要意义,并在此基础上提出采用基于分子动力学和预处理共轭梯度法(Preconditioned conjugate Gradients)的Ab Initio方案模拟面向热导率。     

采用椭偏法结合分光光度法研究极薄银的光学常数

极薄银在滤光片、高反射镜等中有广泛的应用,其光学常数严重影响着膜系的特性。在室温条件下,采用电阻热蒸发技术分别在硅和玻璃基底上沉积5.3 nm~26 nm不同厚度的极薄银薄膜,用TalySurfCCI非接触式轮廓仪测量了薄膜的厚度,研究了不同厚度银薄膜的光学常数n和k。镀制厚度5.3 nm、7.9 nm、14.1 nm、26.0 nm的银薄膜,结果显示极薄银的光学常数与块状银光学常数不同,当膜厚小于14.1 nm时,折射率n在380 nm~600 nm随波长增加而增加,在600 nm~1 600 nm随波长增加缓慢减小至趋于稳定值2.6;消光系数k在380 nm~500 nm随着波长增加而增加,在500 nm~1 600 nm随波长增加而缓慢减小至趋于0不变;当膜厚大于14.1 nm时,折射率随波长增加而增加,消光系数随波长近似呈线性增加。整体上,膜厚增加时折射率减小且趋于块状银的折射率,k随厚度增加而增加并最终趋于块状膜。用此拟合的光学常数代入TFc膜系设计软件计算其透射率,发现与分光光度计测得的透射率吻合较好。     

Effect of structure variation on thermal conductivity of hydrogenated silicon film

Hydrogenated silicon film was fabricated by using plasma enhanced chemical vapor deposition method. The influence of crystalline volume fraction variation on the thermal conductivity was investigated. The relation between crystalline volume and film thickness was characterized by using spectroscopic ellipsometry with Bruggeman effective medium (BEMA) model. The thermal conductivity of silicon film was measured based on Fourier thermal transmitting law using sputtering platinum as electrode. The results demonstrate that the thermal conductivity of silicon film is proportional to the volume fraction of crystalline silicon, and there is crystalline and thermal conductive gradient between surface and bottom in the microcrystalline film.     

Thermal conductivity of hydrogenated amorphous silicon

The thermal conductivity of amorphous silicon thin films is measured in one dimension steady state condition. The experimental method is based on heating the sample front surface and monitoring the temperatures at its two sides. The experiments were carried out in conditions ensuring one-direction heat flow from top to bottom throughout the sample thickness. Sputtered a-Si:H films prepared with different conditions are used in order to investigate the dependence of thermal conductivity on material properties (i.e. hydrogen content and microstructure). The results show that, firstly, amorphous silicon is a very bad thermal conductor material. Secondly, the disorder in the film network plays an important role in thermal conduction. The highly disordered film exhibits the lowest thermal conductivity.     

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。     

Effect of pit formation and surface roughness on size-dependent thermal conductivity of nanometer-thick semiconducting films

In this work, the thermal conductivity variation due to pit formation and surface roughness in nanometer-thick semiconducting films has been studied. It is shown that the thermal conductivity of thin films is reduced due to the presence of these effects in the films. This reduction in thermal conductivity is dependent on film thickness. The present analysis has been done on GaAs nanometer-thick films using the available experimental data.     

Probing thermal properties of vanadium dioxide thin films by time-domain thermoreflectance without metal film

Vanadium dioxide(VO_2) is a strongly correlated material, and it has become known due to its sharp metal–insulator transition(MIT) near room temperature. Understanding the thermal properties and their change across MIT of VO_2 thin film is important for the applications of this material in various devices. Here, the changes in thermal conductivity of epitaxial and polycrystalline VO_2 thin film across MIT are probed by the time-domain thermoreflectance(TDTR) method.The measurements are performed in a direct way devoid of deposition of any metal thermoreflectance layer on the VO_2 film to attenuate the impact from extra thermal interfaces. It is demonstrated that the method is feasible for the VO_2 films with thickness values larger than 100 nm and beyond the phase transition region. The observed reasonable thermal conductivity change rates across MIT of VO_2 thin films with different crystal qualities are found to be correlated with the electrical conductivity change rate, which is different from the reported behavior of single crystal VO_2 nanowires. The recovery of the relationship between thermal conductivity and electrical conductivity in VO_2 film may be attributed to the increasing elastic electron scattering weight, caused by the defects in the film. This work demonstrates the possibility and limitation of investigating the thermal properties of VO_2 thin films by the TDTR method without depositing any metal thermoreflectance layer.     

Growth Rates of Edge-on Lamellar Crystals Confined in Polymer Thin Films

The growth rates of edge-on lamellar polymer crystals in variable thickness films were investigated in terms of dynamic Monte Carlo (MC) simulations. The growth rates linearly decreased with decreasing film thickness for the thinner films and were nearly constant for the thicker films. The mean stem lengths (crystal thickness) were also constant in different thickness films. The crystal widths parallel to the film thickness increased more slowly with increasing film thickness in the thinner films than that in the thicker films, indicating they were restrained by the film thickness. We propose that the growth rate of edge-on lamellar crystals in thin films is dominanted by the crystal width in the thinner films and by the crystal thickness in the thicker films; the variation of the film thickness can change the three-dimensional shape of the crystal growth front, also affecting the growth rate of the edge-on lamellar crystal.