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The Chadi total energy algorithm for determining surface geometries 确定表面几何形状的Chadi总能量算法
Pub Date : 1985-05-01 Epub Date: 2003-02-10 DOI: 10.1016/0378-5963(85)90191-6
P.V. Smith

The Chadi total energy minimization technique is probably the simplest, physically realistic approach for determining the surface geometries of solids and has proved highly successful in predicting the surface relaxation and reconstruction of a wide variety of covalent solids. One of the basic assumptions of this method has been that the tight-binding parameters, which describe the dependence of the electronic energy of the system upon the surface configuration of atoms, simply vary as the inverse square of the appropriate interatomic distance. More recent work, however, has shown that there are now strong grounds for doubting the validity of this 1/d2 approximation, and has suggested that a better representation of the spatial dependence of the LCAO model Hamiltonian parameters might be obtained from self-consistent bandstructure calculations performed at different lattice constants. The purpose of this paper is to assess the relative merit of these two alternative models by employing them in a direct determination of some of the lattice dynamical properties of silicon, and to discuss the implications of the results of these calculations for surface structure analyses within the Chadi formalism.

Chadi总能量最小化技术可能是确定固体表面几何形状的最简单,物理上最现实的方法,并且在预测各种共价固体的表面松弛和重建方面非常成功。这种方法的一个基本假设是,描述系统的电子能量与原子表面构型的依赖关系的紧密结合参数,只是随着适当的原子间距离的平方成反比而变化。然而,最近的研究表明,现在有充分的理由怀疑这种1/d2近似的有效性,并提出,在不同晶格常数下进行的自洽带结构计算可能会更好地表示LCAO模型哈密顿参数的空间依赖性。本文的目的是通过直接确定硅的一些晶格动力学特性来评估这两种替代模型的相对优点,并讨论这些计算结果对Chadi形式下表面结构分析的影响。
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引用次数: 3
Interfacial deep levels responsible for schottky barrier formation at semiconductor/metal contacts 负责半导体/金属接触处肖特基势垒形成的界面深度
Pub Date : 1985-05-01 Epub Date: 2003-02-10 DOI: 10.1016/0378-5963(85)90227-2
John D. Dow, Otto F. Sankey, Roland E. Allen

The following facts, and many others, concerning III–V (e.g., GaAs, InP) Schottly barriers can be understood in terms of Fermi-level pinning by interfacial antisite defects (sheltered by vacancies) at semiconductor/metal contacts: (i) the barrier heights are almost independent of the metal in the contact; (ii) the surface Fermi levels can be pinned at sub-monolayer coverages and the pinning energies are almost unaffected by changes of stoichiometry or crystal structure; (iii) the schottky barrier heigh for n-InP with Cu, Ag, or Au is ⋍0.5 eV, but changes to ⋍0.1 eV when reactive metal contacts (Fe, Ni, or Al) are employed because the antisite defects are dominated by P vacancies; and (iv) the dependence on alloy composition or alloys of AlAs, GaAs, GaP, InAs, and GaAs is extremely complex — owing to the dependence of the binding energy for the cation-on-anion-site deep level on alloy composition. Fermi-level pinning by Si dangling bonds at Si/transition-metal silicide interfaces accounts for the following facts: (i) the barrier heights are independent of the transition-metal, to within ⋍0.3 eV; (ii) on the 0.1 eV scale there are chemical trends in barrier heights for n-Si, with the heights decreasing in the order Pt, Pd, and Ni; (iii) barriers form at low metallic coverage, (iv) barrier heights are independent of silicide crystal structure or stoichiometry to ± 0.1 eV; and (v) the barrier heights for n-Si and p-Si add up to approximately the energy of the band gap.

关于III-V(例如,GaAs, InP)肖特利势垒的以下事实,以及许多其他事实,可以从半导体/金属触点上由界面反位缺陷(由空位遮蔽)的费米能级钉住来理解:(i)势垒高度几乎与触点中的金属无关;(ii)表面费米能级可以被钉住在亚单层上,钉住能量几乎不受化学计量或晶体结构变化的影响;(iii)含有Cu、Ag或Au的n-InP的肖特基势垒高度为⋍0.5 eV,但当使用活性金属触点(Fe、Ni或Al)时,由于对位缺陷以P空位为主,肖特基势垒高度变为⋍0.1 eV;(iv) AlAs、GaAs、GaP、InAs和GaAs对合金成分或合金的依赖是极其复杂的——这是由于阳离子对阴离子深层能级的结合能依赖于合金成分。Si悬空键在Si/过渡金属硅化物界面上的费米能级钉住说明了以下事实:(i)势垒高度与过渡金属无关,在⋍0.3 eV内;(ii)在0.1 eV尺度上,n-Si的势垒高度有化学变化趋势,势垒高度依次为Pt、Pd和Ni;(iii)在低金属覆盖率下形成势垒;(iv)势垒高度与硅化物晶体结构或化学计量无关(±0.1 eV);(v) n-Si和p-Si的势垒高度加起来大约等于带隙的能量。
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引用次数: 7
Chemisorption studies with LEED fine structure analysis LEED精细结构分析的化学吸附研究
Pub Date : 1985-05-01 Epub Date: 2003-09-26 DOI: 10.1016/0378-5963(85)90079-0
S.M. Thurgate, P.J. Jennings

LEED fine structure is found in LEED intensity curves at low energies below emergence thresholds for new diffracted beams. The fine structure is due to the interaction between a reflected beam and a beam which is totally internally reflected by the surface barrier. The fine structure may be strongly affected by chemisorption and this provides a useful technique for surface structural studies. The effects of surface roughening or smoothing, reconstruction and disordered adsorption can be clearly distinguished. Examples of the application of this technique to the oxidation of low index planes of Cu, Ni and W are discussed. It is concluded that LEED fine structure analysis provides valuable information which supplements that obtainable from other compatible surface science techniques.

在低于新衍射光束出现阈值的低能处的LEED强度曲线中发现了LEED精细结构。这种精细的结构是由于反射光束和完全被表面屏障内部反射的光束之间的相互作用。精细结构可能受到化学吸附的强烈影响,这为表面结构研究提供了一种有用的技术。表面粗化或平滑、重建和无序吸附的效果可以清楚地区分。讨论了该技术在铜、镍、钨低折射率面氧化中的应用实例。LEED精细结构分析提供了有价值的信息,是对其他兼容表面科学技术的补充。
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引用次数: 0
MEED study of some crystalline surfaces 某些晶体表面的MEED研究
Pub Date : 1985-05-01 Epub Date: 2003-09-26 DOI: 10.1016/0378-5963(85)90036-4
G. Shimaoka

A new medium energy electron diffraction (MEED) system, which can observe both back scattering (BSMEED) and forward scattering (RMEED) patterns from the same surface of crystalline solids has been designed. Results obtained from MgO(001) and GaAs(001) indicate that MEED has the following favourable characteristics: (1) Unlike LEED, post-acceleration of the diffracted beam with a grid is not necessary for MEED. The diffraction pattern can be seen directly on a fluorescent screen. (2) Collimation and focusing of the incident beam are readily achieved and sharp diffraction spots are observed. (3) Unlike RHEED, a strictly flat surface is not necessary for MEED. Relatively rough, but clean surfaces can produce diffraction patterns. (4) From Kikuchi lines or bands it is possible to determine the precise orientation of the crystal surface. (5) By changing the energy of the incident beam it is possible to observe the surface layer both in two and three dimensions.

设计了一种新型中能电子衍射(MEED)系统,该系统可以同时观测固体晶体同一表面的后向散射(BSMEED)和前向散射(RMEED)。从MgO(001)和GaAs(001)得到的结果表明,MEED具有以下有利特征:(1)与LEED不同,MEED不需要带网格的衍射光束的后加速。衍射图样可以直接在荧光屏上看到。(2)入射光束的准直和聚焦很容易实现,并观察到尖锐的衍射斑点。(3)与RHEED不同,MEED不需要严格平坦的表面。相对粗糙但干净的表面可以产生衍射图案。(4)从菊池线或带可以确定晶体表面的精确方向。(5)通过改变入射光束的能量,可以在二维和三维上观察到表层。
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引用次数: 0
High resolution electron microscopic studies of the oxidation process of ZnTe films ZnTe薄膜氧化过程的高分辨电镜研究
Pub Date : 1985-05-01 Epub Date: 2003-02-10 DOI: 10.1016/0378-5963(85)90192-8
Chihiro Kaito, Nobuyuki Nakamura, Yoshio Saito

ZnTe films of about 15 nm thickness were prepared by vacuum deposition from ZnTe power onto NaCl substrates heated to 300°C. Zinc oxide particles with a size of 5 nm which were formed on the surface of ZnTe crystals showed no epitaxial relationship with the latter. Tellurium crystals appeared on certain parts of the ZnTe crystals with specific epitaxial relationships such as (0111)[1010]Te(111)[110]ZnTe and (0111)[1010]Te(0001)[1010]ZnTe. Oxidation of the (110) surfaces of ZnTe crystals are slower than for any other plane. Images of the (110) films at an initial stage of oxidation contained faint superlattice fringes of about 0.85 nm spacing. On the basis of the matching between the HREM images and computer simulation images, the origin of the fringes was attributed to a periodic array of Zn vacancies introduced by the diffusion of Zn atoms to the surface of the ZnTe crystal.

将ZnTe粉末真空沉积在加热至300℃的NaCl衬底上,制备了厚度约为15 nm的ZnTe薄膜。在ZnTe晶体表面形成5nm大小的氧化锌颗粒,与ZnTe晶体无外延关系。碲晶体以特定的外延关系出现在ZnTe晶体的某些部分,如(0111)[1010]Te(111)[110]ZnTe和(0111)[1010]Te(0001)[1010]ZnTe。ZnTe晶体(110)表面的氧化比其他任何平面都要慢。氧化初期(110)薄膜的图像包含约0.85 nm间距的微弱超晶格条纹。根据HREM图像与计算机模拟图像的匹配,条纹的起源归因于锌原子扩散到ZnTe晶体表面所引入的锌空位的周期性阵列。
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引用次数: 3
Low-loss waveguiding in ion-assisted-deposited thin films 离子辅助沉积薄膜中的低损耗波导
Pub Date : 1985-05-01 Epub Date: 2003-02-10 DOI: 10.1016/0378-5963(85)90198-9
L.N. Binh, R.P. Netterfield, P.J. Martin

Reduction in the scattering losses of ZrO2, Al2O3, CeO2 and Ta2O5 waveguides fabricated on BK-7 glass substrates using ion-assisted evaporation techniques has been achieved. The lowest losses have been observed for an Al2O3 ion-assisted film using 1200 eV O21. These losses are of the order of 2–5 dB cm−1 and compare with > 15–20 dB cm1 for evaporated guides produced without ion assistance.

利用离子辅助蒸发技术,在BK-7玻璃衬底上制备的ZrO2、Al2O3、CeO2和Ta2O5波导的散射损耗降低。用1200 eV O21制备的Al2O3离子辅助薄膜的损耗最小。这些损耗在2-5 dB cm−1量级,与>15-20 dB cm2的蒸发指南生产没有离子协助。
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引用次数: 17
Profiling of hydrogen in a-Si:H by the H(19F,αγ)16O∗ reaction 用H(19F,αγ)16O *反应分析a-Si:H中的氢
Pub Date : 1985-05-01 Epub Date: 2003-02-10 DOI: 10.1016/0378-5963(85)90223-5
S.H. Sie, D.R. McKenzie, G.B. Smith

The resonant reaction H(19F,αγ)16O was used to study the hydrogen content and distribution with depth in a-Si : H films. The films were prepared in a DC magnetron by glow discharge decomposition of silane at a pressure of 1 Pa. The results showed that a surface hydrogen peak was present for a film prepared at 310°C but disappeared when the films were prepared at 370°C. The total hydrogen content was one half of that calculated using infrared absorption spectroscopy. RBS was used to determine the film density and scanning electron microscopy was used to investigate microstructure.

采用共振反应H(19F,αγ)16O∗研究了a-Si: H薄膜中氢的含量和随深度的分布。在直流磁控管中,在1 Pa的压力下对硅烷进行辉光放电分解,制备了薄膜。结果表明,在310℃下制备的薄膜表面存在氢峰,而在370℃下制备的薄膜表面氢峰消失。总氢含量是用红外吸收光谱法计算的一半。用RBS测定膜密度,用扫描电镜观察微观结构。
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引用次数: 6
The electrical and optical properties of LiAlxB1−x thin films LiAlxB1−x薄膜的电学和光学性质
Pub Date : 1985-05-01 Epub Date: 2003-02-10 DOI: 10.1016/0378-5963(85)90215-6
Hiroshi Kezuka, Makio Akimoto, Yotaro Taguchi, Kokuya Iwamura, Tomomo Masaki

The electrical and optical properties of LiAlxB1−x thin films deposited at 350°C by the Sandwich-Type Evaporation Method are measured. These films are metallic with a resistivity of (1–4) × 105 ohm cm at room temperature. In addition, we have developed a unique method. named the Brewster Angle Method (BAM), for obtaining the optical constants of thin films for LiAlxB1−x. In this method reflection coefficients are measured on the surface of thin films at any angle of incidence using a HeNe laser beam. The optical constants are calculated from the Brewster angle, φB, at the minimum value of reflection coefficient |RB|min. For a typical LiAlxB1−x film the optical constants are n = 1.42 − j0.31 and the complex dielectric constants are ϵ = 1.94 − j0.87.

用夹层蒸发法测定了350℃下沉积的LiAlxB1−x薄膜的电学和光学性能。这些薄膜是金属的,在室温下电阻率为(1-4)× 105欧姆厘米。此外,我们还开发了一种独特的方法。命名为布鲁斯特角法(BAM),用于获得LiAlxB1−x薄膜的光学常数。在该方法中,利用He氖激光束在薄膜表面以任意入射角测量反射系数。光学常数由反射系数|RB|min最小值处的布鲁斯特角φB计算。对于典型的LiAlxB1−x薄膜,其光学常数为n = 1.42−j0.31,复介电常数为ε = 1.94−j0.87。
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引用次数: 1
Ordering in second stage alkali-metal-graphite intercalation compounds 第二阶段碱金属-石墨插层化合物的排序
Pub Date : 1985-05-01 Epub Date: 2003-02-10 DOI: 10.1016/0378-5963(85)90202-8
G.R.S. Naylor

The two-dimensional ordering in second stage alkali-metal-graphite intercalation compounds is investigated. It is shown that all hexagonal incommensurate metal lattices form commensurate superlattices. Using this, the observed orientational ordering is modelled by the simple condition that the experimental structure is a superlattice with a local minimum (varying the incommensurate lattice dimension) of the average distance of the metal atom from its nearest graphite hexagon centre. This approach is used in a detailed study of the diffraction pattern of the low temperature phase of second stage rubidium graphite.

研究了第二阶段碱金属-石墨插层化合物的二维有序结构。结果表明,所有的六方不相称金属晶格都能形成相称的超晶格。利用这一点,观察到的取向有序可以通过一个简单的条件来模拟,即实验结构是一个超晶格,其局部最小值(改变不相称的晶格尺寸)是金属原子到最近的石墨六边形中心的平均距离。用这种方法对铷石墨低温相的衍射图进行了详细的研究。
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引用次数: 0
Recent progress of amorphous silicon technology and its application to optoelectronic devices 非晶硅技术及其在光电器件中的应用进展
Pub Date : 1985-05-01 Epub Date: 2003-02-10 DOI: 10.1016/0378-5963(85)90219-3
Yoshihiro Hamakawa

A review is given on recent progress in tetrahedrally-bonded amorphous semiconductors and their technological applications to optoelectronic devices. First, some significant advantages of these materials are pointed out, and tangible instances are demonstrated from current technological topics. The present state of the art in optoelectronic device development with this new kind of thin film is then reviewed, and the technical data are summarized and discussed.

综述了近年来四面体键合非晶半导体的研究进展及其在光电器件中的应用。首先,指出了这些材料的一些显著优点,并从当前的技术课题中举出了具体的例子。然后回顾了利用这种新型薄膜开发光电器件的现状,并对技术数据进行了总结和讨论。
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引用次数: 6
期刊
Applications of Surface Science
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