磁场直拉硅原理的微观解释

本文从电磁相互作用基本原理出发,研究锗熔体在垂直磁场中粘度的变化、液态汞在水平磁场中粘度的变化和粘度随磁场强度变化的机理,将研究结果拓展到磁场直拉硅的生产中,根据直拉硅和磁场直拉硅生产过程中,硅熔体中硅原子或原子团的带电状态和运动状态,提出了磁场直拉硅原理的微观解释,外加磁场改变了带电硅粒子(带电的硅原子或原子团)的热对流状态,抑制了熔体中的热起伏,稳定了结晶前沿处熔体的流动状态,为晶体生长提供了稳定的条件.     

锂离子电池硅化物及其复合负极材料的研究

应用机械合金退火法合成Mg2S i及MnS i材料,并由机械球磨法制备系列Mg2S i/C复合材料.电化学性能研究表明:以硅化物与碳材料复合,即可明显提高原纯硅化物材料的可逆比容量及其循环稳定性,而球磨复合法则是实现硅化物材料复合的一种简单且有效方法.     

Mg-Si基热电材料量子化学计算

对于掺杂合适的元素Sb,Te,Ag,Cu使得Mg-Si基热电材料的热电性能大幅度提高的实验事实,欲从理论和计算上寻求支持,试图从原子、分子的层次上对此现象作出解释,因此建立了简化的Mg₂Si量子化学计算模型,采用密度泛函离散变分X_α量子化学计算法,计算了物质内部的结构信息,如共价键级和态密度等.计算结果表明,掺杂以后,晶体的共价键级被削弱,态密度图中的禁带宽度明显变窄,这与实验测试的结果是一致的.     

Electronic structure of Yb/H－Si (111) interface

Photoemission spectra are measured for Yb covered surface of wet-chemically-etched H－Si (111). The results reveal that the lattice structure of the H－Si (111) surface is stable against the deposition of Yb atoms. X-ray photoemission spectra indicate the formation of a polarized (dipole) surface layer, with the silicon negatively charged. Ultraviolet photoemission spectra exhibit the semiconducting property of the interface below one monolayer coverage. Work function variation during the formation of the Yb/H－Si (111) interface is measured by the secondary-electron cutoff in the ultraviolet photoemission spectral line. The largest decrease of work function is ～1.65eV. The contributions of the dipole surface layer and the band bending to the work function change are determined to be ～1.15eV and ～0.5eV, respectively. The work function of metal Yb is determined to be ～2.80±0.05eV.     

前驱体法制备氮氧化硅纳米线及其光学性能研究

在Ni催化剂的存在下,通过SiCl4的水解氨解反应并在1300℃氨气气氛中进行热氮化处理制得了无定形氮氧化硅纳米线.产物经X射线衍射(XRD)、热重-差示扫描量热(TG-DSC)、扫描电镜(SEM)、透射电镜(TEM)、能量色散谱(EDS)和选区电子衍射(SAED)等表征手段进行分析,结果表明纳米线为无定形结构,直径为100～150nm.在波长为220nm的光激发下,产物的光致发光光谱(PL)在563nm和289nm处分别出现了一个强的绿光发光峰和一个弱的紫光发光峰.对纳米线的生长机理进行分析,表明纳米线的生长遵循气-液-固(VLS)机制控制模式.     

Dynamics of terraces on a silicon surface due to the combined action of strain and electric current

A (0 0 1) surface of silicon consists of terraces of two variants, which have an identical atomic structure, except for a 90° rotation. We formulate a model to evolve the terraces under the combined action of electric current and applied strain. The electric current motivates adatoms to diffuse by a wind force, while the applied strain motivates adatoms to diffuse by changing the concentration of adatoms in equilibrium with each step. To promote one variant of terraces over the other, the wind force acts on the anisotropy in diffusivity, and the applied strain acts on the anisotropy in surface stress. Our model reproduces experimental observations of stationary states, in which the relative width of the two variants becomes independent of time. Our model also predicts a new instability, in which a small change in experimental variables (e.g., the applied strain and the electric current) may cause a large change in the relative width of the two variants.     

FeMnP_(1-x)T_x(T=Si,Ga,Ge)系列化合物机械性能的第一性原理研究

以密度泛函理论为基础,使用投影缀加波方法、VASP程序包研究了FeMnP_(1-x)T_x(T=Si,Ga,Ge)化合物的力学性质,结果表明FeMnP_(1-x)Ga_x化合物的晶格参数、弹性常数和电子结构与FeMnP_(1-x)Ge_x化合物比较接近,同时该化合物在力学上稳定,是预期具有较大的磁熵变和高磁热效应的材料.依据Pugh判据,FeMnP_(0.67)T_(0.33)(T=Si,Ga,Ge)化合物具有良好的延展性,三者之中FeMnP_(0.67)Ga_(0.33)韧性最好,FeMnP_(0.67)Si_(0.33)韧性相对较差,说明Ga替代P可改善此类化合物的机械性能.最后从化合物体系电子总态密度随不同掺杂T原子的演化规律解释了自洽计算得到的弹性常数的变化规律.     

CaAl_2Si_2O_8∶Eu,Ce,Tb单基三元掺杂荧光材料的制备及其光谱学特征研究

采用高温固相法制备了CaAl_2Si_2O_8∶Eu,Ce,Tb单基三元掺杂的荧光材料。使用X射线衍射仪(XRD)、拉曼光谱仪(Raman)和荧光分光光度计(PL)等测试手段对该荧光材料进行表征。采用XRD表征了样品的物相组成,测试结果表明稀土离子Eu~(2+)置换Ca~(2+)并没有引起CaAl_2Si_2O_8基质晶格结构的变化。拉曼光谱分析证实了样品中硅氧四面体和铝氧四面体的存在,表明了Eu~(2+)替代Ca~(2+)的数量与晶体形态畸变程度有关,Eu~(2+)进入基质晶格的数量影响着硅(铝)氧四面体的数量。PL测试结果表明样品在325nm光激发下,其发射峰主要表现为426nm(蓝光区)的强宽带发射峰和541nm(绿光区)的弱发射峰,其中426nm处的宽带发射峰可通过高斯拟合成三个位于393,419和474nm的拟合峰;对比分析荧光性能以及同等合成条件下样品荧光强度的不同,确定了该荧光材料在三掺Eu∶Ce∶Tb的摩尔比为1∶1∶1.5时所发射荧光最强。CIE色度图坐标显示三种掺杂比例下制备的荧光材料均发射蓝色荧光,光显色性好,色温低,是一种适合作为紫外-近紫外激发的LED用蓝色荧光材料。     

High resolution imaging of contact potential difference using a novel ultrahigh vacuum non-contact atomic force microscope technique

An ultrahigh vacuum scanning Kelvin probe force microscope (UHV SKPM) based on the gradient of electrostatic force was developed using the technique of a UHV non-contact atomic force microscope (NC-AFM) capable of atomic level imaging, and used for simultaneous observation of contact potential difference (CPD) and NC-AFM images. The CPD images with a potential resolution of less than 10 meV were observed in the UHV SKPM, demonstrating an atomic level resolution. The change of potential corresponding to the charges on the insulated surface of polypropylene have been observed in UHV SKPM. We also demonstrated a reliable method to obtain the CPD from the bias voltage dependence curves of the frequency shift in all of the scanning area. The results are consistent with comparing the barrier height images in that the work functions of adatoms are greater than the work function of corner holes.