Band structure of silicon and germanium thin films based on first principles

In nanomaterials, optical anisotropies reveal a fundamental relationship between structural and optical properties, in which directional optical properties can be exploited to enhance the performance of optoelectronic devices. First principles calculation based on density functional theory(DFT) with the generalized gradient approximation(GGA) are carried out to investigate the energy band gap structure on silicon(Si) and germanium(Ge) nanofilms. Simulation results show that the band gaps in Si(100) and Ge(111) nanofilms become the direct-gap structure in the thickness range less than 7.64 nm and7.25 nm respectively, but the band gaps of Si(111) and Ge(110) nanofilms still keep in an indirect-gap structure and are independent on film thickness, and the band gaps of Si(110) and Ge(100) nanofilms could be transferred into the direct-gap structure in nanofilms with smaller thickness. It is amazing that the band gaps of Si~((1-x)/2)Ge~xSi~((1-x)/2)sandwich structure become the direct-gap structure in a certain area whether(111) or(100) surface. The band structure change of Si and Ge thin films in three orientations is not the same and the physical mechanism is very interesting, where the changes of the band gaps on the Si and Ge nanofilms follow the quantum confinement effects.     

半导体材料基因组计划:硅基发光材料

材料基因组计划旨在通过实验、计算和理论的有机整合协同创新, 实现新材料研发周期减半, 成本降低到现有的几分之一, 以期加速在清洁能源、国家安全、人类福利等方面的进步. 半导体材料的研究和发展奠定了半导体科学技术在当前人类社会发展中至关重要的地位, 半导体材料基因组计划的实施将促使半导体科学技术的研究和应用进入一个崭新的时代. 本文基于基因遗传算法理论设计硅基发光材料的研究工作探讨了半导体材料基因组计划的实施构想. 首先简单介绍了硅基发光的应用前景和开发硅基发光材料所面临的挑战. 随后介绍了基于模拟达尔文物种进化的基因遗传算法和高精度高性能的能带结构计算方法, 设定高效带边发光这一目标, 逆向设计拥有直接带隙发光的二维Si/Ge超晶格和一维Si/Ge核-多壳纳米线, 为实施半导体材料基因组计划提供了一个范例, 显示了材料基因组计划的强大力量和巨大价值. 最后对半导体材料基因组计划的实施提了几点建议.     

Minute SiGe quantum dots on Si(001) by a kinetic 3D island mode

We investigated the initial growth stages of Si(x)Ge(1-x)/Si(001) by real time stress measurements and in situ scanning tunneling microscopy at deposition temperatures, where intermixing effects are still minute (< or =900 K). Whereas Ge/Si(001) is a well known Stranski-Krastanow system, the growth of SiGe alloy films switches to a 3D island mode at Si content above 20%. The obtained islands are small (a few nanometers), are uniform in shape, and exhibit a narrow size distribution, making them promising candidates for future quantum dot devices.     

Observation of columnar microstructure in step-graded Si1-xGex/Si films using high-resolution X-ray microdiffraction

Columnar microstructure in step-graded Si(1-x)Ge(x)/Si(001) structures with low threading dislocation densities has been determined using high angular resolution (approximately 0.005 degrees ) x-ray microdiffraction. X-ray rocking curves of a 3-microm-thick strain-relaxed Si(0.83)Ge(0.17) film show many sharp peaks and can be simulated with a model having a set of Gaussians having narrow angular widths (0.013 degrees -0.02 degrees ) and local ranges of tilt angles varying from 0.05 degrees to 0.2 degrees. These peaks correspond to individual tilted rectangular columnar micrograins having similar (001) lattice spacings and average areas of 0.8 to 2.0 microm(2).     

1.55μmSi_(1-x)Ge_x光波导与Si_(1-x)Ge_x/Si多量子阱探测器集成的优化设计

对１．５５μｍ波长的Ｓｉ１－ｘＧｅｘ光波导和Ｓｉ１－ｘＧｅｘ／Ｓｉ多量子阱（ＭＱＷ）红外探测器的集成器件结构进行了系统的分析和优化设计。优化结果为：１）对Ｓｉ１－ｘＧｅｘ光波导，Ｇｅ含量ｘ＝０．０５，脊宽、高和腐蚀深度分别为８、３和２．６μｍ；２）对Ｓｉ１－ｘＧｅｘ／Ｓｉ多量子阱红外探测器，Ｇｅ含量ｘ＝０．５，探测器由厚度为５５０ｎｍ、２３个周期的６ｎｍＳｉ０．５Ｇｅ０．５＋１７ｎｍＳｉ组成，长度约２ｍｍ。结果表明，这种结构器件的内量子效率可达８８％。     

D(A) steps and 2D islands of double layer height in the SiGe(001) system

The surfaces of step graded, partially relaxed Si(1-x)Ge(x)/Si(001) buffers were studied by scanning tunneling microscopy. The surface slips along <110> forming the crosshatch pattern, consisting of bunches of D(A) steps of double layer height. The D(A) steps are present in regions of large surface gradients close to the slips, as well as in planar regions between the slips. These regions are also characterized by the appearance of 2D islands of double layer height. The observations can be explained by assuming the strain due to the misfit dislocations to be locally anisotropic. Anisotropic misfit strain and efficient strain relaxation by the ( 2x8) Ge reconstruction were identified as the main factors causing the unusual step structure.     

形变超晶格Si/Ge的能带结构

用经验的紧束缚方法对短周期的(Si)_n/(Ge)_m形变超晶格的电子态进行了计算。结果表明,由于布里渊区折迭的要求,只有当n+m=10时超晶格才可能产生直接能隙。对周期为n+m=10的超晶格,Γ,N,△处的导带谷间的相对位置对直接能隙的形成具有决定作用,而n的大小与衬底的组分对此有极大影响。(Si)₆/(Ge)₄和(Si)₈/(Ge)₂超晶格在Si_1-xG 关键词：     

First-order transition from a Kondo insulator to a ferromagnetic metal in single crystalline FeSi(1-x)Ge(x)

The phase diagram of FeSi(1-x)Ge(x), obtained from magnetic, thermal, and transport measurements on single crystals, shows a discontinuous transition from Kondo insulator to ferromagnetic metal with x at a critical concentration, x(c) approximately 0.25. The gap of the insulating phase strongly decreases with x. The specific heat gamma coefficient appears to track the density of states of a Kondo insulator. The phase diagram is consistent with an insulator-metal transition induced by a reduction of the hybridization with x in conjunction with disorder on the Si/Ge ligand site.     

Convergence of conduction bands as a means of enhancing thermoelectric performance of n-type Mg2Si(1-x)Sn(x) solid solutions

Mg(2)Si and Mg(2)Sn are indirect band gap semiconductors with two low-lying conduction bands (the lower mass and higher mass bands) that have their respective band edges reversed in the two compounds. Consequently, for some composition x, Mg(2)Si(1-x)Sn(x) solid solutions must display a convergence in energy of the two conduction bands. Since Mg(2)Si(1-x)Sn(x) solid solutions are among the most prospective of the novel thermoelectric materials, we aim on exploring the influence of such a band convergence (valley degeneracy) on the Seebeck coefficient and thermoelectric properties in a series of Mg(2)Si(1-x)Sn(x) solid solutions uniformly doped with Sb. Transport measurements carried out from 4 to 800 K reveal a progressively increasing Seebeck coefficient that peaks at x=0.7. At this concentration the thermoelectric figure of merit ZT reaches exceptionally large values of 1.3 near 700 K. Our first principles calculations confirm that at the Sn content x≈0.7 the two conduction bands coincide in energy. We explain the high Seebeck coefficient and ZT values as originating from an enhanced density-of-states effective mass brought about by the increased valley degeneracy as the two conduction bands cross over. We corroborate the increase in the density-of-states effective mass by measurements of the low temperature specific heat. The research suggests that striving to achieve band degeneracy by means of compositional variations is an effective strategy for enhancing the thermoelectric properties of these materials.     

Morphological and compositional evolution of the ge/si(001) surface during exposure to a si flux

By using scanning tunneling microscopy we found that the surface reconstruction of Ge/Si(001) epilayers evolves from (M x N) to (2 x N), and eventually to (2 x 1), during exposure to a Si flux. This sequence appears to be just the inverse of that observed during the growth of Ge or SiGe alloys on Si(001). However, molecular dynamics simulations supported by ab initio calculations allow us to interpret this morphological evolution in terms of Si migration through the epilayer and complex Si-Ge intermixing below the top Ge layer.     

Binding of electron states in multilayer strained Ge/Si heterostructures with type-II quantum dots

Mechanical strains in a multilayer Ge/Si(001) heterostructure with vertically aligned Ge nanoclusters (quantum dots) are calculated using an interatomic potential based on the Keating valence-force-field model. It is found that the nonuniform spatial elastic strain distribution in this medium gives rise to a three-dimensional potential well for electrons in the strained Si layers near Ge nanoclusters. The depth of the potential well reaches 100 meV, and its spatial dimensions are determined by the diameter of the Ge nanoclusters. For a structure consisting of four Ge islands 23 nm in diameter arranged one above another, the electron binding energies in this well and the spatial electron density distribution are determined. The ground state has an s-like symmetry and is characterized by an electron binding energy of ～95 and ～60 meV for the elemental composition of Ge in the nanoclusters c = 1 and c = 0.7, respectively. The existence of bound electron states in the conduction band of strained Si must lead to a relaxation of the selection rules that determine the low efficiency of the radiative recombination in indirect-gap semiconductors. This explains the high value of the oscillator strength observed for the interband transitions in multilayer Ge/Si(001) structures with vertical correlation of the arrangement of Ge nanoclusters.     

Electronic structure of SixGe1−x semiconductor solid solutions

The electronic structure of Si_xGe_1?x solid solutions is studied by means of a semi-ab initio method without involving the virtual crystal approximation. The calculations are performed on large cubic cells of the diamond lattice which contain a total of 64 Si and Ge atoms homogeneously distributed in different compositional ratios. The basis functions and the potentials used in the calculation give good band structures of elemental Si and Ge respectively. The calculated variation of band gap with x is in agreement with optical experiment: the two linear curves of gap vs concentration have different slopes at high and low x values with a crossing-over at about x=0.28. The band gaps are direct for xε (0, 0.28) and indirect for x ≥ 0.28. The density of states (DOS) of the solid solution can be very well approximated by the weighted average of the bulk Si and Ge DOS. There is a very slight charge transfer of about 0.05 electron per atom from Si to Ge.     

Energetics of Si(001) surfaces exposed to electric fields and charge injection

We perform density-functional calculations on the influence of external electric fields and electrons or holes injected into surface states on the relative stability of c(4x2) and p(2x2) reconstructed Si(001) surfaces. It is shown that an electric field parallel to the [001] direction or the insertion of electrons into surface states favors the formation of p(2x2) periodicities. Our results explain recent experimental studies reporting changes of surface reconstruction of Si and Ge(001) surfaces induced by the scanning tunneling microscope and the occurrence of p(2x2) reconstructions on (001) surfaces of n-doped Si.     

Origin of the stability of Ge(105) on si: a new structure model and surface strain relaxation

The structure of Ge(105)-(1 x 2) grown on Si(105) is examined by scanning tunneling microscopy (STM) and first-principles calculations. The morphology evolution with an increasing amount of Ge deposited documents the existence of a tensile surface strain in Si(105) and its relaxation with increasing coverage of Ge. A detailed analysis of high-resolution STM images and first-principles calculations produce a new stable model for the Ge(105)-(1 x 2) structure formed on the Si(105) surface that includes the existence of surface strain. It corrects the model developed from early observations of the facets of "hut" clusters grown on Si(001).     

Making and breaking covalent bonds across the magnetic transition in the giant magnetocaloric material Gd5(Si2Ge2)

A temperature-dependent, single crystal x-ray diffraction study of the giant magnetocaloric material, Gd5(Si2Ge2), across its Curie temperature (276 K) reveals that the simultaneous orthorhombic to monoclinic transition occurs by a shear mechanism in which the (Si, Ge)-(Si,Ge) dimers that are richer in Ge increase their distances by 0.859(3) A and lead to twinning. The structural transition changes the electronic structure, and provides an atomic-level model for the change in magnetic behavior with temperature in the Gd5(SixGe1-x)(4).     

Epitaxial growth and band alignment of (Gd(x)La(1-x))(2)O(3) films on n-GaAs (001)

Herein we demonstrate the epitaxial stabilization of single-crystalline (Gd(x)La(1-x))(2)O(3) films on n-GaAs (001) with a controlled lattice match. (Gd(x)La(1-x))(2)O(3) films have an in-plane epitaxial relationship with a twofold rotation on GaAs (001). Spectroscopic characterization by photoemission and absorption confirms that the band gap of (Gd(x)La(1-x))(2)O(3) film is approximately approximately 5.8eV. However, the conduction band offset is increased by the unpinned Fermi level of the n-GaAs in the (Gd(x)La(1-x))(2)O(3) film (x=0.97). The correlation of the crystalline property and the interfacial band offset by the electrical properties, as probed by capacitance and leakage current measurements, is also discussed.     

Second-harmonic spectroscopy of Ge/Si(001) and Si1-xGex(001)/Si(001)

0.9 Ge_0.1(001)/Si(001) films with SH photon energies 3.1<2hν<3.5 eV near the bulk E₁ critical point of Si(001) or Si_0.9Ge_0.1(001). Ge was deposited on Si(001) by using atomic layer epitaxy cycles with GeH₄ or Ge₂H₆ deposition at 410 K followed by hydrogen desorption. As Ge coverage increased from 0 to 2 monolayers the SH signal increased uniformly by a factor of seven with no detectable shift in the silicon E₁ resonant peak position. SH signals from Si_0.9Ge_0.1(001)/Si(001) were also stronger than those from intrinsic Si(001). Hydrogen termination of the Si_0.9Ge_0.1(001) and Ge/Si(001) surfaces strongly quenched the SH signals, which is similar to the reported trend on H/Si(001). We attribute the stronger signals from Ge-containingsurfaces to the stronger SH polarizability of asymmetric Ge-Si and Ge-Ge dimers compared to Si-Si dimers. Hydrogen termination symmetrizes all dimers, thus quenching the SH polarizability of all of the surfaces investigated. Received: 13 October 1998 / Revised version: 18 January 1999     

Monte carlo simulation of transitions related to growth on (001) faces of Si and Ge

Based on Monte Carlo simulations for molecular beam epitaxy, three types of growth related transitions on the Si(001) and Ge(001) surfaces have been studied. In the thermal roughening simulations on a Ge(001) surface, a different type of transition from the Kosterlitz and Thouless type is obtained. The simulated result is consistent with the experimental x-ray diffraction data, at least qualitatively. In the growth simulations, a transition in the shape of growing islands is shown at the very initial stage of the homoepitaxial growth on a Si(001)-2x1 flat surface. During the transition, the step density variations as a function time show different behaviors at various temperatures. In the homoepitaxial growth on Si(001)-2x1 vicinal surfaces, the growth mode transition from two-dimensional island formation to the step-flow mode is reproduced by increasing the system temperature, which agrees qualitatively with the observed results. At the intermediate temperature, a transient growth mode is obtained, in which the two-dimensional island formation and the step flow growth modes coexist on two types of terraces on the surface.     

Increasing the equilibrium solubility of dopants in semiconductor multilayers and alloys

We have theoretically studied the possibility to control the equilibrium solubility of dopants in semiconductor alloys, by strategic tuning of the alloy concentration. From the modeled cases of C(0) in Si(x)Ge(1-x), Zn(-) and Cd(-) in Ga(x)In(1-x)P it is seen that under certain conditions the dopant solubility can be orders of magnitude higher in an alloy or multilayer than in either of the elements of the alloy. This is found to be due to the solubility's strong dependence on the lattice constant for size mismatched dopants. The equilibrium doping concentration in alloys or multilayers could therefore be increased significantly. More specifically, Zn- in a Ga(x)In(1-x)P multilayer is found to have a maximum solubility for x = 0.9, which is 5 orders of magnitude larger than that of pure InP.     

Fermi surface properties of CeRu2(Si1-xGex)2 in magnetic fields above the metamagnetic transitions

We report de Haas-van Alphen effect measurements on CeRu2(Si(1-x)Gex)2 to reveal electronic structure change over the broad range of chemical pressure from x=0.0 to 1.0. It is found that the Fermi surface properties change drastically across the metamagnetic crossover field (B(m)) but vary smoothly with x from those in magnetic fields above B(m) in CeRu2Si2 to those in the ferromagnetic state in CeRu2Ge2. Implications of the present results are discussed in conjunction with the magnetic phase diagram.