Ni在Si(111)和Si(100)面上吸附的理论研究

采用集团模型和分立变分的 Xα方法研究 Ni原子在Si(111)顶位和三度开位吸附,以及在Si(100)四度位和桥位吸附的可能性,由体系的总能量最低确定稳定吸附位置,并在稳定吸附位讨论了Ni-Si成键特性和态密度.结果表明,只有当Si(111)表面弛豫情况下Ni原子才能沿[111]方向进入表面以下,但Ni原子也能沿[100]方向进入Si表面层.计算所得态密度与实验符合较好.比较所得的态密度和 NiSi_2/Si(111)的界面态密度表明位于表面下的Ni可能是生长NiSi_2的先兆.     

H原子在Si(111)-7×7表面吸附的STM研究

利用超高真空扫描隧道显微镜(UHV-STM),在液氮(78K)及液氦(4.2K)低温条件下研究了H/Si(111)-7×7吸附体系.H原子易于吸附在表面增原子(adatom)以及剩余原子(rest atom)的位置,导致表面局域电子态密度(LDOS)和STM图像发生明显的变化.利用扫描隧道谱技术(STS)测量获得了H吸...     

Si(111)-(3~(1/2)×3~(1/2))R30°-Ga表面原子结构

利用自动张量低能电子衍射 (ATL EED)定量地研究 Si(111) - (3× 3) R30°- Ga重构表面的原子结构 .证实了 Ga原子吸附在 T4位即第二层 Si原子所对的空位上 ,同时给出了表面最顶层 7个原子层的详细坐标 .可靠性因子 RVHT=0 .143表明理论计算和实验符合得非常好 .     

Si(113)表面电子结构的研究

采用Si_(16)H_(21)和Si_(31)H_(39)原子集团分别模拟Si(113)和Si(111)表面;通过半经验自洽CNDO法计算了两个体系的电子结构.结果表明,Si(113)具有与Si(111)不同的表面态特征.Si(113)表面台阶和台面原子上电荷重新分布,与悬键相关的表面电子态都强烈地定域在表面Si原子上,尤其局域在悬键方向上,并且具有比(111)面上更高的悬健态密度.理论计算结果能解释以前的光电子谱实验.     

Si（111）-(3×3)R30°-Ga表面原子结构

利用自动张量低能电子衍射(ATLEED)定量地研究Si（111）-（3×3）R30°-Ga重构表面的原子结构．证实了Ga原子吸附在T4位即第二层Si原子所对的空位上,同时给出了表面最顶层7个原子层的详细坐标．可靠性因子RVHT＝0.143表明理论计算和实验符合得非常好．     

Si（111）—（√3×√3）R30°—Ga表面原子结构

利用自动张量低能电子衍射(ATLEED)定量地研究Si（111）-（3×3）R30°-Ga重构表面的原子结构．证实了Ga原子吸附在T4位即第二层Si原子所对的空位上，同时给出了表面最顶层7个原子层的详细坐标．可靠性因子RVHT＝0.143表明理论计算和实验符合得非常好．     

Si(100)—As表面钝化作用和氧吸附

利用自己研制的具有分子束外延系统的表面分析联合谱仪研究了氧与Si(100)—As表面的相互作用。本文进一步证实了As层是Si表面的很好的钝化层,并首次研究了Si(100)—As表面的氧吸附全过程。实验表明,氧的饱和覆盖量为0.5单原子层,即Si表面上存在As原子层而使吸附位置减少一半。另外,通过吸附动力学分析得知,Si(100)—As表面的初始粘附系数是5.6×10~(-3),比清洁的Si(100)表面小一个数量级。Si表面上As的钝化作用是Si原子的悬挂键态被As原子的占有孤立对态代替而形成。     

关于Cu、Ag、Au在Si和Ge表面的吸附

本文利用集团模型和电荷自治的休克尔方法研究Cu,Ag,Au在Si(111)和Ge(111)面上可能的吸附位置和电子态,得到这些重金属原子只能吸附在三度开位上,并进入表面以下的结果,与实验观察(LEED,UPS,ISS)的结果一致.文章还计算了吸附体系的电子结构,所得到的态密度与已知的实验数据符合较好.     

Si(111)表面顶位吸附的双心键理论

采用双心键理论计算 Si(111)表面上顶位吸附 H、O、F和Cl原子的键长、电荷分配、力常数和局域振动频率,同时用自治键轨道方法计算价带的电子结构,其结果与ab initio和CNDO理论方法得出的基本一致,同O和Cl原子吸附的实验数据也大致相符,从而表明双心键理论可用于顶位原子吸附的研究.     

C与Si重构表面碰撞过程的分子动力学模拟

利用 Tersoff半经验多体相互作用势和分子动力学模拟方法研究了荷能 C原子与 Si(0 0 1) - (2× 1)重构表面碰撞动力学过程中入射 C原子能量随时间的变化情况 ,观察到了 C原子和表面 Si原子成键过程中 C原子的吸附、Si原子二聚键的打开、C原子的徙动以及 C、Si原子成键等物理过程 ,并对不同入射位置处入射 C原子和表面 Si原子碰撞过程中能量转移机理进行了分析。模拟结果表明 ,C原子相对于表面不同的局部构型发生不同的碰撞过程 ,而 C原子能量的提高有利于成键过程的发生 ,结果为 Si C在Si表面生长初期物理过程的认识提供了参考数据     

The Bond Strength of Au/Si Eutectic Bonding Studied by IR Microscope

The interface of Au/Si(100) eutectic bonding was investigated by infrared (IR) microscope and related to the bond strength. A strong relationship between the IR images and the bond strengths was found. Bond strength test showed that a strong bond has many square black spots in the IR images, whereas a poor bond has fewer or no square black spots. In order to study the nature of the relationship, the dissolution behavior of the bare Si(100) surface after bonding was investigated. During the Au/Si(100) eutectic reaction, the dissolution of the bare Si(100) surface primarily occurs by the formation of the craters which result in many square black spots in the IR images. The formation of the craters is ascribed to the anisotropic nature of Au/Si reaction that results in three-dimensional dissolution behavior on the bare Si(100) side. In order to further test the anisotropy hypothesis, Au/Si(111) bonding was also studied. Under the same bonding conditions, triangular black spots were observed in the IR images and triangular pits were found on the bare Si(111) surface. The analysis suggests that the craters on the bare Si(100) surface, in other words the square black spots in the IR images, are the indication of Au/Si(100) eutectic reaction. More craters mean a reaction between Au and Si(100), which occurs uniformly at the Au/Si(100) bonding interface compared to the case of fewer craters. No crater indicates that there is no eutectic reaction in the region. Therefore, the IR microscope may be used to evaluate and compare the different bond strengths qualitatively.      

硅表面氧吸附的自洽键轨道计算

一种简单的考虑到电荷转移引起原子波函数变化的自治键轨道计算用于 Si(111)表面原子氧吸附的研究.在顶位吸附的模型下,适当选择Si-O键的长度可以得到在价带光电子发射谱中几个主要峰的相对能量位置.结果表明,顶位吸附的 Si-O键的长度只略小于体内Si-Si键的长度,而不是通常猜测的那样接近SiO_2体内的键长.同样的计算也能给出氧化后的Si-O键的能量.     

Direct growth of CdTe on (100), (211), and (111) Si by metalorganic chemical vapor deposition

CdTe epilayers were grown directly on (100), (211), and (111) silicon substrates by metalorganic chemical vapor deposition (MOCVD). The crystallinity and the growth orientation of the CdTe film were dependent on the surface treatment of the Si substrate. The surface treatment consisted of exposure of the Si surface to diethyltelluride (DETe) at temperatures over 600°C prior to CdTe growth. Direct growth of CdTe on (100) Si produced polycrystalline films whereas (lll)B single crystals grew when Si was exposed to DETe prior to CdTe growth. On (211) Si, single crystal films with (133)A orientation was obtained when grown directly; but produced films with (211)A orientation when the Si surface was exposed to DETe. On the other hand, only (lll)A CdTe films were possible on (111) Si, both with and without Te source exposure, although twinning was increased after exposure. The results indicate that the exposure to a Te-source changes the initial growth stage significantly, except for the growth on (111) Si. We propose a model in which a Te atom replaces a Si atom that is bound to two Si atoms.     

Pore Sealing on Si(001) and Si(111) in Homoepitaxy and Annealing: A Monte Carlo Simulation

A Monte Carlo simulation is reported of (i) the homoepitaxial growth of a continuous film on porous Si(111) and Si(001) surfaces and (ii) high-temperature annealing of a porous-silicon substrate. The simulation is based on a 3D model for diamond-type crystals. It is shown that homoepitaxy produces a smooth film on a (111) surface, whereas the film on a (001) surface shows {111} tetrahedral pits. It is found that the minimum deposited dose required for pore sealing is much lower for a (111) surface; this is true of all temperatures, deposition rates, and porosities considered. The difference in surface morphology between the two films is attributed to the influence of surface orientation on adatom migration. The variation is examined of pore penetration depth with respect to epitaxy conditions and porosity. Structural changes under annealing are investigated in the Si(001) case.     

Atom-selective imaging and mechanical atom manipulation using the non-contact atomic force microscope

We succeeded in distinguishing between oxygen and silicon atoms on an oxygen-adsorbed Si(111)7 x 7 surface, and also distinguished between silicon and tin atoms on Si(111)7 x 7-Sn intermixed and Si(111) square root(3) x square root(3)-Sn mosaic-phase surfaces using non-contact atomic force microscopy (NC-AFM) at room temperature. Atom species of individual atoms are specified from the number of each atom in NC-AFM images, the tip-sample distance dependence of NC-AFM images and/or the surface distribution of each atom. Further, based on the NC-AFM method but using soft nanoindentation, we achieved two kinds of mechanical vertical manipulation of individual atoms: removal of a selected Si adatom and deposition of a Si atom into a selected Si adatom vacancy on the Si(111)7 x 7 surface at 78 K. Here, we carefully and slowly indented a Si atom on top of a clean Si tip apex onto a predetermined Si adatom to remove the targeted Si adatom and onto a predetermined Si adatom vacancy to deposit a Si atom, i.e. to repair the targeted Si adatom vacancy. By combining the atom-selective imaging method with two kinds of mechanical atom manipulation, i.e. by picking up a selected atom species and by depositing that atom one by one at the assigned site, we hope to construct nanomaterials and nanodevices made from more than two kinds of atom species in the near future.     

Dependence of Al-Si/Si contact resistance on substrate surfaceorientation

The dependence of Si growth on substrate orientation in the aluminium-silicon system is investigated. The Si epitaxial growth is found to show a strong dependence on the substrate surface orientation similar to the growth from Si-implanted amorphous Si. The Si growth at contact cuts changes in its quantity with substrate orientation, and Si SPE (solid-phase epitaxy) does not occur seriously on <111>-oriented substrates under the temperature in the experiment. As a result, the contact resistance of <100>-oriented samples increases rapidly with sintering time and its dispersion also increases, while those of <111>-oriented samples stay constant. The <111>-oriented surface is the most prominent for the contact-resistance stability     

Diffusion of Cu over a clean Si(111) surface

Auger electron spectroscopy and low-energy electron diffraction were used to study the diffusion of Cu over an atomically clean Si(111) surface. It is found that the diffusion gives rise to concentration distributions of copper with a sharp boundary and to the formation of the Si(111)-“5×5”-Cu surface phase. It is shown that transport of copper over the Si(111) surface occurs via the solid-state spreading process. The temperature dependence of the coefficient of Cu diffusion over the Si(111) surface was determined as given by D _Cu=10⁴exp(?1.9/kT) cm²/s.     

Study of initial stages of Pb growth on the Si (7710) surface by the method of scanning tunneling spectroscopy

Lead island growth on the Si (7710) surface containing steps three interplanar spacings d ₍₁₁₁₎ in height and on the Si (111) singular surface was studied by scanning tunneling microscopy at room temperature. It is shown that triple steps control the shape and orientation of lead islands formed on the Si (7710) surface. It was found that preliminary storage of a silicon sample in a vacuum chamber affects the size and density of growing islands. According to the Auger electron spectroscopy data, this effect is caused by oxygen adsorption on the substrate surface from the residual atmosphere of the vacuum chamber.