Si/Gen/Si(001)异质结薄膜的掠入射荧光X射线吸收精细结构研究

利用掠入射荧光X射线吸收精细结构(XAFS)方法研究了在400℃的温度下分子束外延生长的Si/Ge_n/Si(001)异质结薄膜(n=1，2，4和8个原子层)中Ge原子的局域环境结构.结果表明，在1至2个Ge原子层(ML)生长厚度的异质结薄膜中，Ge原子的第一近邻配位主要是Si原子.随着Ge原子层厚度增加到4ML，Ge原子的最近邻配位壳层中的Ge-Ge配位的平均配位数增加到1.3.当Ge原子层厚度增加到8ML时，第一配位壳层中的Ge-Ge配位占的比例只有55%.这表明在400℃的生长条件下，Ge原子有很强的迁移到Si覆盖层的能力.随着Ge层厚度从1 增加到2，4和8ML，Ge原子迁移到Si覆盖层的量由0.5ML分别增加到1.5，2.0和3.0ML.认为在覆盖Si过程中Ge原子的迁移主要是通过产生Ge原子表面偏析来降低表面能和Ge层的应变能. 关键词： XAFS n/Si(001)异质膜')" href="#">Si/Ge_n/Si(001)异质膜 迁移效应     

Electronic structure and magnetism of R(Fe,Si)12 (R = Y, Nd)

The newly developed full-potential linearized augmented plane wave (LAPW) and local orbitals (lo) based on standard APW methods are briefly introduced, and the structure and magnetic properties of R(Fe, Si)₁₂ compounds (R = Y, Nd) are calculated using the method. The distribution of Si at different sites is analyzed based on total energy of one crystal unit with structure having been optimized. The characters of magnetic moments, total density of states (TDOS) and partial density of states (PDOS) for different crystal sites Si occupies are obtained and analyzed. The results show that the total magnetic moments of RFe₁₀Si₂ (R = Y, Nd) are larger than those of RFe₁₀ M ₂ (M = Ti, V, Cr, Mn, Mo and W) and the hybridization mechanism is seen as follows. Si(8j) reduce the magnetic moments of Fe at three sites, however, Si(8f) mainly reduce the magnetic moments of Fe(8i) and Fe(8j) atoms. The Curie temperature is markedly enhanced by the introduction of Si atoms according to spin fluctuation of DOS at Fermi level.     

Depth resolved structural study of heavy ion induced phase formation in Si/Fe/Si trilayer

Intermixing in Si/Fe/Si trilayer induced by 120 MeV Au ions has been studied. X-ray fluorescence provides information about the depth distribution of Fe atoms, while Mössbauer spectroscopy and XAFS provide information about the changes in the local structure. In the as-deposited film Fe layer is amorphous in nature with a significant Si content in it. Irradiation to a fluence of 1 ×10¹³ ions/cm² results in formation of non-magnetic intermixed layer with its hyperfine parameter close to those of Fe_0.5Si with CsCl structure. XAFS measurements under X-ray standing wave condition provide depth resolved structural information.     

Formation of iron and iron silicides on silicon and iron surfaces. Role of the deposition rate and volumetric effects

A thin iron film deposited at the rate of 10³ nm/sec on the Si(001) surface and a sandwich structure silicon/iron/Si(111) are studied by Surface Magneto-Optic Kerr Effect, High Resolution Electron Microscopy and X-ray Photoelectron Microscopy methods. The phases present in the structures are identified. Both structures are non-uniform. The ultra-fast-deposited film is magnetically hard (H _c=45 Oe), it contains the silicide Fe₅Si₃. The XPS line shift by +0.55 eV with respect to the pure iron 2p 3/2 level is attributed to Fe₅Si₃. The cross-section image of the sandwich structure shows the presence of enhanced-intermixing channels crossing the Si-rich layer. Iron atoms are the main diffusion species both at the Fe/Si(111) and Si/Fe interfaces. The nature of the volume defect and internal stresses in the transforming iron silicides and their effects on material intermixing and film growth process are discussed.     

Nd2(Fe,Si)17合金的结构与磁性

本文对Nd-Fe-Si三元系富铁区域相的结构和磁性进行了研究。结果表明,Nd-Fe-Si三元系富铁区域(Fe>40at％),除出现NdFe₂Si₂三元金属间化合物外(Si>20at％),同时只出现Nd₂(Fe,Si)₁₇赝二元金属间化合物,其中Si取代9d位的Fe原子,而不能形成类似于Nd₂Fe₁₄B的三元金属间化合物,Si取代Nd₂Fe₁₇中的9d位Fe原子后,使晶胞体积缩小;使饱和磁化强度减小;同时使Fe次晶格的铁磁相互作用增强,导致居里温度增高;还使得Fe次晶格的易面各向异性减弱,造成室温下各向异性场减小。 关键词：     

Formation of interfacial iron silicides on the oxidized silicon surface during solid-phase epitaxy

The early stages of iron silicide formation in the Fe/SiO _x /Si(100) ternary system during solid-phase epitaxy are studied by high-resolution (～100 meV) photoelectron spectroscopy using synchrotron radiation. The spectra of core and valence electrons taken after a number of isochronous heat treatments of the samples at 750°C are analyzed. It is found that the solid-phase reaction between Fe and Si atoms proceeds in the vicinity of the SiO _x /Si interface, which metal atoms reach when deposited on the sample surface at room temperature. Iron silicide starts forming at 60°C. Solid-phase synthesis is shown to proceed in two stages: the formation of the metastable FeSi interfacial phase with a CsCl-like structure and the formation of the stable β-FeSi₂ phase. During annealing, structural modification of the silicon oxide occurs, which shows up in the growth of the Si⁺⁴ peaks and attenuation of the Si⁺² peaks.     

Mössbauer-Effect Study of Metastable c-FeSi Synthesized by Molecular Beam Epitaxy (MBE) and by Ion Implantation

Conversion electron Mössbauer spectroscopy (CEMS) has been applied to the study of the metastable c-FeSi phase (i.e. an iron silicide with CsCl lattice structure) that was synthesized by implantation of Si + ions of 50 keV in energy into f -Fe (95% 57 Fe) near room temperature with a nominal dose of 5 2 10 17 cm m 2 , and by molecular beam epitaxy (MBE). Iron silicide layers with different stoichiometry (FeSi 0.85 , FeSi, Fe 0.85 Si) were grown by codeposition of 57 Fe and Si onto an Fe buffer layer on MgO(100). For all FeSi layers the defective CsCl structure was observed after annealing at different temperatures. X-ray diffraction measurements were performed to determine the structure and epitaxial relationship of the c-FeSi films. The lattice parameter perpendicular to the film plane was found to be 2.77(5) Å. CEMS measurements revealed a lower than cubic site symmetry of the iron atoms for both the c-FeSi layers synthesized by ion implantation and by MBE. The formation of nearly undistorted c-FeSi after annealing is favored by excess Fe atoms in the deposited film.     

E.S.R. spectra of SiF3 radicals produced in a single crystal of SiF4

E.S.R. spectra of a γ-irradiated single crystal of SiF₄ were investigated. The spectra observed were attributed to SiF₃ radicals having ²⁸Si (I=0) and ²⁹Si (I=1/2) atoms. From the angular dependence of the spectral lines on rotation of the single crystal, hyperfine tensors were determined for three fluorine atoms and the ²⁹Si atom of the SiF₃ radical. The three fluorine atoms in the radical are equivalent, whereas the directions of their hyperfine tensors are different from one another owing to the pyramidal structure of the radical. In addition to the hyperfine analysis, the analysis of the superhyperfine structure due to neighbouring fluorine atoms gave information on the orientation of the radicals in the crystal and the mechanism of radical formation. The structure of the radical is discussed in comparison with that of the CF₃ radical.     

NaZn13型Fe基化合物的结构和热力学性质研究

利用Chen-Mbius晶格反演获得的原子间相互作用势,对NaZn₁₃型Fe基金属间化合物进行原子级模拟研究.计算结果表明,Si原子和Co原子均优先占据96i晶位,Si原子和Co原子替代Fe原子后晶体平均结合能降低.随着Co含量的增加,LaFe_13-x-yCo_ySi_x和NdFe_13-x-yCo_ySi_x的晶格参数逐渐降低.声子态密度中,稀土原子主要激发低频模,Si原子主要激发高频模.LaFe_11.5-yCo_ySi_1.5化合物的德拜温度随Co含量的增加而增高. 关键词： 晶格反演 原子间相互作用势 热力学性质 磁致冷材料     

DFT study of size-dependent geometries,stabilities and electronic properties of Si2Agn clusters: comparison with pure silver clusters

The equilibrium geometric structures, stabilities and electronic properties of Si₂Ag_n (n = 1–8) and pure silver Ag_n (n ≤ 10) clusters have been systematically investigated by using meta-generalised gradient approximation. Due to sp³ hybridisation, the lowest energy structures of Si₂Ag_n clusters for n > 2 favour the three-dimensional structure. The silicon atoms prefer to be located at the surface of the host silver clusters. By analysing the relative stabilities, it is found that the di-bridged structure Si₂Ag₂ isomer is the most stable structure for Si₂Ag_n (n = 1–8) clusters. The highest occupied–lowest unoccupied molecular orbital gaps, exhibiting a pronounced even–odd alternation, indicate that the doped clusters with even number of atoms have enhanced chemical stability than those with odd number of atoms. The results of Wiberg bond indices and electronic localisation function show that the stronger Si–Si and Si–Ag interaction may be the main driving force for the higher stability of Si₂Ag_n clusters.     

Fabrication of compositionally graded thin films by gravity-assisted pulsed laser ablation

A compositionally graded thin film of FeSi₂ was fabricated by a gravity-assisted pulsed laser ablation (GAPLA) system. By this method, a compositionally graded structure was successfully produced under a gravity field of 5400 G. We demonstrate that the atomic fraction of Fe, the heavier component of the thin film measured by scanning electron microscope/energy dispersive X-ray (SEM-EDX), showed increasing spatial distribution with the direction of gravity. We found that optimal laser fluence exists to give a thin film having the largest possible spatial compositional gradient. We found that surface energy density on the substrate surface is the key parameter to control the composition distribution. Furthermore, the ratio of Fe/Si of the film did not match that of the target. This result shows that the Si component is selectively etched during the film-forming process. Relatively high laser fluence as well as a very narrow space between the target and the substrate are essential to etch the film once it is deposited, in order to re-ionize and etch Si selectively while gravity accelerates both Fe and Si particles to the direction of gravity. We hypothesize that this process accounts for both the change in the stoichiometry and the formation of composition distribution.     

In-beam Mössbauer study of 57Fe using a secondary 57Mn beam and ion implantation

We have succeeded in obtaining well-resolved M?ssbauer spectra of ⁵⁷Fe arising from short-lived ⁵⁷Mn ( T _1/2 = 1.45 min) in Si and KMnO₄. The M?ssbauer spectra of ⁵⁷Fe in Si are well fitted with a curve consisting of two singlet lines, one being assigned as the interstitial Fe atoms and the other as substitutional ones. The relative intensities of the two lines infer that 60% of ⁵⁷Fe ( ←⁵⁷Mn) atoms land at the interstitial sites and 40% at the substitutional sites at temperatures between 30 K and 296 K. The result for the KMnO₄ sample suggests a presence of an exotic chemical species corresponding to a higher valence state than Fe^{6 +}. Received: 1 May 2001 / Accepted: 4 December 2001     

Scanning tunneling microscopy observation of ultrathin epitaxial CoSi<Subscript>2</Subscript>(111) films grown at a high temperature

Scanning tunneling microscopy (STM) is used to study the basic laws of growth of ultrathin epitaxial CoSi₂(111) films with Co coverages up to 4 ML formed upon sequential deposition of Co and Si atoms taken in a stoichiometric ratio onto the Co–Si(111) surface at room temperature and subsequent annealing at 600–700°C. When the coverage of Co atoms is lower than ~2.7 ML, flat CoSi₂ islands up to ~3 nm high with surface structure 2 × 2 or 1 × 1 grow. It is shown that continuous epitaxial CoSi₂ films containing 3–4 triple Si–Co–Si layers grow provided precise control of deposition. CoSi₂ films can contain inclusions of the local regions with (2 × 1)Si reconstruction. At a temperature above 700°C, a multilevel CoSi₂ film with pinholes grows because of vertical growth caused by the difference between the free energies of the CoSi₂(111) and Si(111) surfaces. According to theoretical calculations, structures of A or B type with a coordination number of 8 of Co atoms are most favorable for the CoSi₂(111)2 × 2 interface.     

Structure analysis of thin iron-silicide film from φ-scan RHEED Patterson function

The atomic structure of thin iron silicide film, grown epitaxially on the Si(111) surface, has been analyzed by means of the three-dimensional RHEED Patterson function analysis. The iron-silicide-terminated surface with (2 × 2) periodicity has been prepared by a solid-phase epitaxy method. 2 ML of Fe were deposited on the Si(111)-(7 × 7) surface and annealed at 500°C. Three-dimensional Patterson function was calculated from series of φ-scanned RHEED intensity distributions converted to the k-space. The resulting model of γ-FeSi₂ structure consists of two silicide layers faulted to each other with three relaxed Si adatoms above the H₃ site.     

Nanostructured TiO x film on Si substrate: room temperature formation of TiSi x nanoclusters

We present a morphologic and spectroscopic study of cluster-assembled TiO _x films deposited by supersonic cluster beam source on clean silicon substrates. Data show the formation of nanometer—thick and uniform titanium silicides film at room temperature (RT). Formation of such thick TiSi _x film goes beyond the classical interfacial limit set by the Ti/Si diffusion barrier. The enhancement of Si diffusion through the TiO _x film is explained as a direct consequence of the porous film structure. Upon ultra high vacuum annealing beyond 600 °C, TiSi₂ is formed and the oxygen present in the film is completely desorbed. The morphology of the nanostructured silicides is very stable for thermal treatments in the RT—1000 °C range, with a slight cluster size increase, resulting in a film roughness an order of magnitude smaller than other TiO _x /Si and Ti/Si films in the same temperature range. The present results might have a broad impact in the development of new and simple TiSi synthesis methods that favour their integration into nanodevices.     

基于β-FeSi2的(Fe, M)Si2三元合金相形成规律

二元β-FeSi₂相是一种重要的窄带半导体型金属硅化物,研究了基于该二元相的三元合金的形成规律,以丰富其材料范围.首先,利用团簇线判据作为理论依据,选取一个团簇和一个连接原子构成的模型,添加不同的第三组元作为连接原子,设计了Fe₃Si₈M(M=B, Cr, Ni, Cu, Co, Al）系列合金成分,即用添加组元替代二元相中的Fe连接原子.然后,用真空吸铸和真空甩带方法制备合金棒以及薄带,以获得无成分偏析的均匀合 关键词： 2')" href="#">β-FeSi₂ 三元合金 团簇线     

Low temperature thermal annealing-induced α-FeSi2 derived phase in an amorphous Si matrix

Thermal annealing-induced recrystallisation in Fe ion-implanted Si was investigated by transmission electron microscopy. Single crystals of Si(111) were implanted with 120 keV Fe ions to a fluence of 1.0×10¹⁷ cm^-2 at cryogenic temperature. A buried amorphous Fe-Si layer in an amorphous Si matrix was formed in the as-implanted sample. Nanobeam electron diffraction revealed that metastable α-FeSi₂ precipitates embedded in the amorphous Si matrix were formed after annealing at 350 °C for 8 h. The formation of this α-FeSi₂-derived phase was unusual, because it has been observed only in epitaxially grown thin films. Based on the Fe_1-xSi (0<x<0.5) phase with the CsCl structure, which is another metastable phase in the Fe-Si binary system, we discuss the formation process of the metastable α-FeSi₂ in the amorphous matrix. PACS 61.43.Dq; 61.14.Lj; 61.80.Jh     

Reduction of FeO/Pt(1 1 1) thin films by exposure to atomic hydrogen

Using scanning tunneling microscopy (STM), X-ray photoemission spectroscopy (XPS) and density functional theory (DFT) calculations we have studied the reduction of ultra-thin films of FeO(1 1 1) grown on Pt(1 1 1) after exposure to atomic hydrogen at room temperature. A number of new ordered, partly-reduced FeO_x structures are identified and as a general trend we reveal that all the reduced FeO_x structures incorporate 2-fold coordinated Fe atoms as opposed to the original 3-fold coordinated Fe atoms in the FeO film. We find that when all the Fe atoms are 2-fold O-coordinated the FeO_x surface structure is resistant to further reduction at room temperature. We observe that water easily dissociates on the most heavily reduced FeO_x, structure in contrast to the initially inert FeO film, and reveal that it is possible to partially re-oxidize the FeO_x film by heating the surface slightly in the presence of water.     

Growth of Fe<Subscript>3</Subscript>O<Subscript>4</Subscript> films on the Si(111) surface covered by a thin SiO<Subscript>2</Subscript> layer

Magnetite polycrystalline films are grown by variously oxidizing a Fe film on the Si(111) surface covered by a thin (1.5 nm) SiO₂ layer. It is found that defects in the SiO₂ layer influence silicidation under heating of the Fe film. The high-temperature oxidation of the Fe film results in the formation of both Fe₃O₄ and iron monosilicide. However, the high-temperature deposition of Fe in an oxygen atmosphere leads to the growth of a compositionally uniform Fe₃O₄ film on the SiO₂ surface. It is found that such a synthesis method causes [311] texture to arise in the magnetite film, with the texture axis normal to the surface. The influence of the synthesis method on the magnetic properties of grown Fe₃O₄ films is studied. A high coercive force of Fe₃O₃ films grown by Fe film oxidation is related to their specific morphology and compositional nonuniformity.     

Evidence for replacing zinc with cobalt and iron atoms in epitaxial ZnO:CoFe-diluted magnetic semiconductors

The structure and local environment of ZnO:CoFe were investigated. An epitaxial structure of ZnO thin film doped with CoFe on Al₂O₃ substrate was confirmed by XRD. By fitting the Zn EXAFS spectra, the bond distances and coordination numbers of Zn atoms in the ZnO:CoFe show that Co and Fe ions replace some positions of zinc atoms. The XANES study of Zn and O also show that CoFe cluster formation in this system can be excluded.