Surface states calculation for the (100), (110) and (111) faces of Si

Using essentially the Heine and Jones model of the band structure for diamond-type semiconductors and a 3-dimensional surface state secular equation, we have calculated the bands of surface states for the (100), (110) and (111) orientations of the surface plane of ideal Si. Our bands for the (110) surface are very similar to those obtained by Jones. Based on these bands of surface states, we can explain reasonably both optical and electrical measurements on the (111) surface.     

AlN-Si(111)异质结构界面陷阱态研究

利用Al_AlN_Si(111) MIS结构电容_频率谱研究了金属有机化学气相沉积法生长的 Si 基AlN的AlN_Si异质结构中的电荷陷阱态. 揭示了AlN_Si异质结构界面电荷陷阱态以及A lN层中的分立陷阱中心. 结果指出：AlN层中存在E_t-E_v=2.55eV的分立陷阱中心；AlN_Si界面陷阱态在Si能隙范围内呈连续分布，带中央态密度最低，N_ss为8×10^11eＶ^-1cm^-2，对应的时间常数τ为8×10^-4s ，俘获截面σn为1.58×10^-14cm^2；在AlN界面层存在三种陷阱 态，导致Al_AlN_Si异质结构积累区电容的频散. 关键词： 界面陷阱态 AlN-Si 电容-频率谱     

Surface states on the copper (111) face

Using Chodorow's potential in the bulk region and a z-dependent potential in the vacuum region, the surface states on Cu(1 11) were investigated. Fitting of a potential parameter to the well known energy of the surface state at $\text{Γ}$ resulted in a reasonable shape of the potential and in an effective mass of the surface state band in accordance with experiment. The state recently observed at $\text{M}$ about 2 eV below E_F could not be described with the present model.     

Dispersion and localization of electronic states at a ferrocene/Cu(111) interface

Low-temperature scanning tunneling microscopy and spectroscopy combined with first-principles simulations reveal a nondissociative physisorption of ferrocene molecules on a Cu(111) surface, giving rise to ordered molecular layers. At the interface, a 2D-like electronic band is found, which shows an identical dispersion as the Cu(111) Shockley surface-state band. Subsequent deposition of Cu atoms forms charged organometallic compounds that localize interface-state electrons.     

Surface states in Si(111)2×1 and Ge(111)2×1 by optical reflectivity

Surface states in Si(111)2×1 and Ge(111)2×1 are detected by the method of the change of external reflectivity, both at energies below and above the gap. Optical transitions at 2.6 eV in Si and at 1.8 eV and 3.1 eV in Ge, as well as the already known transitions below the gap are observed.     

Surface densities of states for normal photoemission from Mo(110) and W(111)

Tight-binding calculations of one-dimensional densities of states on Mo(110) and W(111) are presented. As reported earlier for W(001), hybridization gaps contain localized surface states or resonances, and band-edge singularities are modified near the surface. Prominent structures in directional photoemission spectra are discussed in the light of our results, and further experiments using polarized light are suggested to test our assignments.     

Surface states at the clean surfaces of cleaved Si(111) and GaAs(110)

A combination of ellipsometric data on the electronic transitions from occupied to unoccupied surface states and published photoemission data on the energy distribution of the occupied surface states has been used to construct models of the surface states densities at the cleaved Si (111) and GaAs (110) surfaces.     

Surface and interface studies of GaN epitaxy on Si(111) via buffer layers

Gallium nitride films, epitaxially grown on Si(111) via a lattice-matched ZrB(2) buffer layer by plasma-assisted molecular beam epitaxy, have been studied in situ by noncontact atomic force microscopy and also in real time by reflection high-energy electron diffraction. The grown films were determined to be always N-polar. First-principles theoretical calculations modeling the interface structure between GaN(0001) and ZrB(2)(0001) clarify the origin of the N polarity.     

Unoccupied electronic states and the interface formation between oligo(phenylene-vinylene) films and a Ge(111) surface

Thin films of tri-oligo(phenylene-vinylene) end-terminated by di-butyl-thiole (tOPV) were thermally deposited in UHV on Ge(111) substrates. The surface potential and the structure of unoccupied electron states (DOUS) located 5–20 eV above the Fermi level (E _F) were monitored during the film deposition using an incident beam of low-energy electrons according to the total current electron spectroscopy (TCS) method. The electronic work function of the surface changed during the film deposition until it reached a stable value of 4.3±0.1 eV at a tOPV film thickness of 8–10 nm. Deposition of the tOPV under 3 nm led to the formation of intermediate DOUS structures that were replaced by another DOUS structure along with an increase in the tOPV deposit thickness up to 8–10 nm. The occurrence of the intermediate DOUS structure is indicative of a substantial reconfiguration of the electronic structure of the tOPV molecules due to the interaction with the Ge(111) surface. Analysis of the TCS data allowed us to assign the unoccupied electronic bands in tOPV located at 5.5–6.5 and 7.5–9.5 eV above the E _F as π* bands and at 11–14 and 16–19 eV above E _F as σ* bands.     

Surface photovoltage spectroscopy of electronic surface states on cleaved germanium(111) surfaces

Surface photovoltage (SPV) measurements on UHV cleaved Ge(111) surfaces at 100 K are reported for photon energies 0.4 < ?ω < 1 eV. The SPV spectra are sensitive to surface treatment. Upon annealing to temperatures above 200°C, which is accompanied by a reconstruction change from the (2 × 1) to an (8) superstructure, the SPV spectrum shows 2 shoulders below band gap energy with threshold energies near 0.4 and 0.45 eV. These structures are interpreted in terms of electronic transitions from the valence band into empty surface state levels which are related to the (8) superstructure. Adsorbed oxygen and water vapor both cause new similar transitions from the valence band into empty surface states at 0.08 eV below the bottom of the conduction band.     

岩盐结构SrC(111)表面和(111)界面的d~0半金属性

利用第一性原理方法,本文研究了岩盐结构的SrC块材、(111)表面和(111)界面的电子结构和磁性.块材的SrC被证实是一个良好的d~0半金属铁磁体.计算结果显示(111)方向的C表面和Sr表面都保持了块材的半金属性.对于(111)方向四个可能的界面,态密度的计算显示C-Pb界面呈现半金属特性.本文对岩盐结构SrC块材、(111)表面和(111)界面半金属性的研究结果,将为高性能自旋电子器件的实际应用提供一定的理论指导.     

Surface states on Si (111) 2 × 1 detected by external reflectivity

Optical transitions between electronic surface states on Si (111) 2 × 1 are detected by the change of external normal reflectivity upon oxidation. The method yields results equivalent to those obtained previously by multiple internal reflection. Its spectral range, however, can be extended to energies higher than the gap.     

Surface states at the metal-electrolyte interface

A survey is given of the study of surface states at metal-electrolyte interfaces, which comprises both crystal-induced and image-potential-induced states. Because the energetic position varies with electrode potential, surface states can be conveniently investigated in an electrochemical cell by electroreflectance spectroscopy. It is demonstrated that crystal-induced surface states can act as a probe for the potential gradient inside the electric double layer and hence can yield valuable information on interfacial properties. Furthermore, the influence of anion adsorption on surface states, the appearance of surface states in thin metal overlayers with increasing film thickness and the monitoring of surface reconstruction by surface states are briefly discussed.     

Surface states at the metal-electrolyte interface

Normal incidence electroreflectance spectra of Ag and Au single crystal electrodes in aqueous electrolytes reveal pronounced structural features, which can be assigned to optical transitions involving empty surface states. The transition energies show a marked dependence on the electrode potential as predicted by the calculation of Ho, Harmon and Liu. It is demonstrated that electroreflectance of metal electrodes in the double layer charging region is a sensitive tool for studying metallic surface states.     

Surface states of cobalt nanoislands on Cu111

The electronic structure of thin Co nanoislands on Cu(111) has been investigated below and above the Fermi level (E(F)) by scanning tunneling spectroscopy at low temperature. Two surface related electronic states are found: a strong localized peak 0.31 eV below E(F) and a mainly unoccupied dispersive state, giving rise to quantum interference patterns of standing electron waves on the Co surface. Ab initio calculations reveal that the electronic states are spin polarized, originating from d3(z(2)-r(2))-minority and sp-majority bands, respectively.