Computation of the electronic structure and direct-gap absorption spectra in Ge-rich Si<Subscript>1−x</Subscript> Ge<Subscript>x</Subscript>/Ge/Si<Subscript>1−x</Subscript>Ge<Subscript>x</Subscript> type-I quantum wells

This paper presents the results of conduction band discontinuities calculation for strained/relaxed Si_1?x Ge _x /Si_1?y Ge _y heterointerfaces in Γ _15C , Γ _2′C and L upper bands minima, as well as the room-temperature strained (vs. relaxed) band gaps deduced from the classical model-solid theory. Based upon the obtained data, we propose a type-I W-like Si_1?y Ge _y /Si_1?x Ge _x /Ge/Si_1?x Ge _x /Si_1?y Ge _y quantum wells heterostructure optimized in terms of compositions and thicknesses. Electronic states and wave functions are found by solving Schrödinger equation without and under applied bias voltage. An accurate investigation of the optical properties of this heterostructure is done by calculating the energies of the interband transitions and their oscillator strengths. Moreover, a detailed computation of the bias-voltage evolution of the absorption spectra is presented. These calculations prove the existence of type-I band alignment at Γ _2′C point in compressively strained Ge quantum wells grown on relaxed Ge-rich Si_1?y Ge _y buffers. The strong absorption coefficient (> 8 × 10³ cm^-1) and the large Stark effect (0.1 eV @ 2 V) of the Γ _2′C transitions thresholds open up perspectives for application of these heterostructures for near-infrared optical modulators.     

X-ray studies of Si<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript>Ge<Subscript>x</Subscript> single crystals

Structural imperfections were studied in Si_1?xGe_x (1–9 at. % Ge) solid-solution single crystals grown using the Czochralski method. The studies were performed using x-ray diffraction topography with laboratory and synchrotron radiation sources, x-ray diffractometry, and synchrotron radiation phase radiography. In all crystals studied, irrespective of the Ge concentration, impurity bands (growth bands) were observed. An increase in the Ge concentration in the range 7–9 at. % was shown to bring about the nucleation and motion of dislocations on a few slip systems and the formation of slip bands. Local block structures were observed in the places where slip bands intersected. The most likely reason for the formation of slip bands is the inhomogeneous distribution of Ge atoms over the ingot diameter and along the growth axis. Therefore, the structure of Si_1?xGe_x solid-solution single crystals can be improved by making them more uniform in composition.     

Dynamic magnetic susceptibility of compounds in Gd<Subscript>5</Subscript>Si<Subscript>2−x</Subscript>Ge<Subscript>2−x</Subscript>Sn<Subscript>2x</Subscript> (2x = 0 − 0.1) system

The dynamic magnetic susceptibility (χ_ac) of magnetically ordered Gd₅Si_2?xGe_2?xSn_2x compounds with the partial substitution for silicon and germanium atoms by isovalent tin atoms (2x = 0 ? 0.1) has been investigated experimentally. From the temperature dependence of χ_ac the Curie temperatures of these alloys are determined. It is established that tin-doped alloys have higher Curie temperatures as compared to Gd₅Si₂Ge₂ (ΔT _C ≈ 15 K).     

A method to calculate thermal conductivity of a nonperiodic system,bamboo Si<Subscript>1−x</Subscript>Ge<Subscript>x</Subscript> nanowire with axially degraded components

For a nonperiodic system, a bamboo Si_1?x Ge _x nanowire with axially degraded components, it is impossible to obtain its phonon dispersion relations through lattice dynamic or the first principle calculation. Therefore, we present a simple and available method to solve this problem. At first, the Si_1?x Ge _x nanowire with axially degraded component is divided into several sections according to its component distribution like bamboos’ sections formed in the growth process. For each section with a given x value, we constructed a pseudo-cell to calculate its phonon dispersion relations. Thermal conductances of junctions and of each section are then calculated by the phonon mismatch model and the phonon transmission probability with diffusive and ballistic portions. The dependences of thermal conductivity on the length of each section and the gradient of degraded component between sections are presented. We studied thermal conductivity dependence on temperature, length and diameter of the Si_1?x Ge _x nanowire with axially degraded component. And we found κ ~ l ^0.8, in which the exponent 0.8 is ascribed to the competition between phonons ballistic and diffusive transport. Furthermore, thermal conductivities along axial (100), (110), and (111) directions are discussed in detail. The method provides a simple and available tool to study thermal conductivity of a non-period system, such as a quasiperiodic superlattice or a nanowire with axially degraded component.     

Composition and elastic stresses in multilayer structures with Si<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript>Ge<Subscript>x</Subscript> nanoislands

The composition and mechanical stresses in Si_1?xGe_x nanoislands involved in multilayer and single-layer structures grown under the same conditions are determined using Raman spectroscopy. It is demonstrated that an increase in the content of silicon in the nanoislands contained in a multilayer structure does not enhance their relaxation (as compared to that in a single layer) due to the absence of a free surface. The experimental scattering spectrum of folded acoustic phonons contains bands with sufficiently small half-widths, which indicates high quality of the grown superlattices with nanoislands.     

Defect formation in Ge<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript>Si<Subscript>x</Subscript>/Ge(111) epitaxial heterostructures

Selective chemical etching and transmission electron microscopy are used to study the defect formation in Ge_1?xSi_x/Ge(111) epitaxial heterostructures at 0.01<x<0.35. As the Si content in the solid solution (SS) increases, the dislocation densities in the epitaxial layer, at the interface, and in the near-interface region in the substrate are found to vary nonmonotonically. The difference in the depth distribution of dislocations observed in the heterostructures in three different SS composition ranges is caused by the effect of the SS composition on the kinetics of misfit-stress relaxation, in particular, on the intensity of misfit-dislocation generation and multiplication. It is found that, in the heterostructures grown by hydride epitaxy at 600°C, misfit-dislocation multiplication through a modified Frank-Read mechanism occurs only in the range 0.03<x<0.20. The results obtained are explained in the context of the effect of silicon-rich microprecipitates, which form during the spinodal decomposition of the SS, on dislocation generation and motion in the epitaxial layer. A mechanism is proposed for misfit-dislocation generation by heterogeneous sources in the epitaxial layer; the mechanism is based on the generation of interstitial dislocation loops near microprecipitates.     

Rotatable anisotropy of epitaxial Fe<Subscript>1−x</Subscript>Ga<Subscript>x</Subscript> thin films

We show by a combined magnetic force microscopy and synchrotron radiation spectroscopy study that stripe-like patterned magnetic domains are present in Fe_1?x Ga _x thin films. These stripes, whose origin is attributed to an out-of-plane magnetic component, can be rotated by an external magnetic field.     

Heat capacity of the Pb<Subscript>5</Subscript>(Ge<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript>Si<Subscript>x</Subscript>)<Subscript>3</Subscript>O<Subscript>11</Subscript> ferroelectric system

The temperature dependences of the molar heat capacity at constant pressure, C_p, of Pb₅(Ge_1?xSi_x)₃O₁₁ crystals with x=0, 0.39, and 0.45 in the range 5–300 K, as well as of their permittivity, dielectric losses, and the pyroelectric effect, have been measured. Experimental data on the temperature behavior of the heat capacity are presented in the form of a sum of two Debye and one Einstein terms, C_p(T)=0.405C_D1(Θ_D1=160 K, T)+0.53C_D2(Θ_D2=750 K, T)+0.046C_E(Θ_E=47 K, T). Besides a peak in the region of the ferroelectric Curie point T_c=450 K for crystals with x=0, the temperature dependences of the heat capacity did not reveal any other pronounced anomalies.     

Synthesis of compositionally controllable Cu<Subscript>2</Subscript>(Sn<Subscript>1−x</Subscript>Ge<Subscript>x</Subscript>)S<Subscript>3</Subscript> nanocrystals with tunable band gaps

In this work, we show that compositionally controlled Cu₂(Sn_1–xGe_x)S₃ nanocrystals can be successfully synthesized by the hot-injection method through careful tuning the Ge/(Sn+Ge) precursor ratio. The band gaps of the resultant nanocrystals are demonstrated to be linearly tuned from 1.45 to 2.33 eV by adjusting the composition parameter x of the Ge/(Sn+Ge) ratio from 0.0 to 1.0. The crystalline structures of the resultant NCs have been studied by the X-ray diffraction (XRD), high-resolution transmission electron microscopy (HRTEM), select area electron diffraction (SAED), and Raman spectroscopy. A ligand exchange procedure is further performed to replace the native ligands on the surface of the NCs with sulfur ions. The photoresponsive behavior indicates the potential use of as-prepared Cu₂(Sn_1–xGe_x)S₃ nanocrystals in solar energy conversion systems. The synthesis of compositionally controlled Cu₂(Sn_1–xGe_x)S₃ nanocrystals reported herein provides a way for probing the effect of Ge inclusion in the Cu-Sn-S system thin films.     

Raman scattering and electrical studies of the phase stability in the Hg<Subscript>1−x</Subscript>Cd<Subscript>x</Subscript>Te

Raman scattering is performed to access phase stability in the boron-implanted Hg_0.7Cd_0.3Te with fluences ranging from 1 × 10¹² to 1 × 10¹⁵ cm^?2. Threshold fluence for the formation of an amorphous phase is invoked here using Thomas–Fermi statistical model. Asymmetric broadening and red shift of the Raman active HgTe-like LO phonon mode are observed with varying fluencies. Electrical properties such as sheet carrier concentration and mobility are also changed with the fluence and reach their saturated values beyond threshold fluence of 5 × 10¹³ cm^?2. Threshold fluence for the formation of amorphous phase is also validated by the Raman measurements and electrical transport properties in the implanted layers. The excess free energy of 6.8 kJ/mole is found corresponding to the threshold fluence for phase transition.     

Field-induced valence transition in EuPtP<Subscript>1−x</Subscript>As<Subscript>x</Subscript>

The ternary compound EuPtP exhibits two valence transitions at T ₁ = 235 K and T ₂ = 190 K. In order to examine a field-induced valence transition of Eu, we synthesized EuPtP_1−x As _x compounds with 0.05 ≤ x ≤ 0.5 and studied the magnetic and valence behavior. The substitution of As for P increases the lattice volume linearly and decreases both valence transition temperatures, T ₁ and T ₂, in contrast to the behavior under external pressures. The magnetization process in a pulsed magnetic field revealed that EuPtP_0.5As_0.5 exhibits an onset of metamagnetic transition above 50 T with a large hysteresis, which evidences a first-order field-induced valence transition. The analysis of the magnetization curves of x = 0.5 at various temperatures has demonstrated that the field-induced transition is essentially the same as the transition induced by temperature at T ₁.     

Spin-polarized first-principles study of ferromagnetism in zinc-blende In<Subscript>1−x</Subscript>Mn<Subscript>x</Subscript>Sb

First-principles calculations based on the density functional theory are performed to study the structural properties, spin-polarized electronic band structures, density of states and magnetic properties of the zinc blende In_{1− x} Mn _x Sb (x = 0.125, 0.25, 0.50, 0.75, 1.0). The calculated lattice constants of In_{1− x} Mn _x Sb obey the Vegard’s law with a marginal upward bowing. With the increase of Mn concentration in In_{1− x} Mn _x Sb, a transition from the semi-metallic to the half-metallic behavior happens such that the majority-spin valence states crosses the Fermi level and the minority-spin states have a gap at the Fermi level. A large exchange splitting (∼ 4 eV) is observed between Mn 3d states of the majority-spins and the minority-spins. The total magnetic moment of In_{1− x} Mn _x Sb half-metallic ferromagnets per Mn atom basis is 4μ _B. The total magnetic moment per Mn atom indicate that Mn atoms act as acceptors in InSb and contribute to holes in the lattice of InSb. Due to p-d hybridization, the free space charge of Mn reduces that results a loss in its magnetic moment. The loss in the magnetic moment of the Mn atoms is converted into a small local magnetic moments on the In and Sb sites.     

Transformation of dielectric properties and appearance of relaxation behavior in Pb<Subscript>5</Subscript>(Ge<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript>Si<Subscript>x</Subscript>)<Subscript>3</Subscript>O<Subscript>11</Subscript> crystals

The special features of the dielectric properties and conduction of ferroelectric crystals of Pb₅(Ge_1?xSi_x)₃O₁₁ (0 ≤ x ≤ 0.67) solid solutions were studied. Permittivity anomalies close to the temperatures T₁ ≈ 260 K and T₂ ≈ 130 K, the appearance of relaxator behavior at x > 0.35, and critical behavior of the concentration dependences of dielectric and pyroelectric characteristics at x₁ = 0.35 and x₂ = 0.60 were observed and studied. These phenomena were found to be related to the dynamics of charge localization on defects with activation energies of U_a1 ≈ 0.6 eV and U_a2 ≈ 0.23 eV. Relaxator behavior appears when the Curie point lies in the temperature region of thermal charge localization. The concentration dependence features at x₁ and x₂ are explained by the coincidence of the Curie point and the centers of the temperature regions of charge localization on the U_a1 and U_a2 defect levels, respectively.     

Si<Subscript>x</Subscript>Ge<Subscript>1-x</Subscript> ultrahigh-vacuum chemical vapor deposition on Si(111)(7×7) from GeH<Subscript>4</Subscript>/Si<Subscript>2</Subscript>H<Subscript>6</Subscript> mixtures

We report the results of a study on ultrahigh-vacuum chemical vapor deposition of Si_xGe_1-x layers on Si(111)(7×7) with GeH₄ and Si₂H₆ mixtures. Using combined scanning tunneling microscopy and X-ray photoelectron spectroscopy, structural properties, the growth kinetics and the composition of the deposited alloys are analyzed as a function of the growth temperature for two different GeH₄:Si₂H₆ mixture ratios. The mutual influence of the precursors is shown by comparing the structures formed during deposition and the sticking coefficients of Si₂H₆ and GeH₄ with results obtained from exposure of Si(111) to the pure gases. Received: 28 July 2002 / Accepted: 2 October 2002 / Published online: 5 February 2003 RID="*" ID="*"Corresponding author. Fax: +49-731/502-5452, E-mail: hubert.rauscher@chemie.uni-ulm.de     

Strain-balanced Si<Subscript>1-x</Subscript>Ge<Subscript>x</Subscript>/Si type II quantum wells for 1.55 μm detection and emission

This work deals with the optoelectronic properties of heterostructures built on type II Si_1-xGe_x/Si strained quantum wells grown on relaxed Si_1-yGe_y/Si (001) pseudo-substrates. To limit the intrinsic problem due to the real-space indirect nature of the interface, we propose and model three heterostructures having three different potential profiles of the valence and conduction bands which consist in various arrangements of Si and Si_1-xGe_x barriers of different Ge contents. The proposed stacks are designed in a pragmatic way for a pseudomorphic growth on relaxed Si_1-yGe_y assuming individual layer thickness being smaller than the known critical thickness and an overall compensation of the strain. Variation of thickness and compositions (x>y) permits to optimize i) the quantum confinement of electrons and heavy-hole levels and ii) the wave function's overlap and the out-of-plane oscillator strength. The optimum parameters satisfy a fundamental emission at a key 1.55 μm wavelength below the absorption edge of each layer constitutive of the stacks. A comparison between the characteristics of the three heterostructures brings out the superior advantages of the W architecture.     

Effect of surface roughness on thermal conductivity of VLS-grown rough Si<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript>Ge<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript> nanowires

The recent demonstration of thermal conductivity of rough electrolessly etched Si nanowire (Hochbaum et al., Nature, 451:163, 2008) attracted a lot of interest, because it could not be explained by the existing theory; thermal conductivity of rough Si nanowires falls below the boundary scattering of the thermal conductivity. However, nanoscale pores presented in the nanowires (Hochbaum et al., Nano Letters, 9:3550–3554, 2009) hinder one to be fully convinced that the surface roughness solely made a contribution to the significant reduction in thermal conductivity. In this study, we synthesized vapor–liquid–solid (VLS) grown rough Si_1−x Ge _x nanowire and measured and theoretically simulated thermal conductivity of the nanowire. The thermal conductivity of rough Si_0.96Ge_0.04 nanowire is an order of magnitude lower than that of bulk Si_0.96Ge_0.04 and around a factor of four times lower than that of smooth Si_0.96Ge_0.04 nanowire. This significant reduction could be explained by the fact that the surface roughness scatters medium-wavelength phonons, whereas the long-wavelength phonons are scattered by phonon boundary scattering, and the short-wavelength phonons are scattered by alloy scattering.     

Photoluminescence of TlCu<Subscript>1−x</Subscript>GaSe<Subscript>2</Subscript> single crystals

The results of the study of photoluminescence and its excitation spectra in Tl _x Cu_1−x GaSe₂ single crystals are presented. The crystals under study are layered and characterized by anisotropic optical properties. In this respect, it is important to investigate optical properties of the crystals under study.     

Concentration dependence of radiation-induced changes in the optical properties of Ge<Subscript>x</Subscript>As<Subscript>40−<Emphasis Type="Italic">x</Emphasis></Subscript>S<Subscript>60</Subscript> films

Radiation-induced changes in the optical properties of chalcogenide glasses in the Ge-As-S system are investigated as a function of the concentration. Theoretical calculations are performed with due regard for possible constraints on the range of variation in the number of homobonds and heterobonds upon their switching in the structural network of chalcogenide glasses. The experimental data are obtained upon irradiation of Ge_xAs_40?xS₆₀ thin films with fast electrons (6 MeV). The possible mechanism of structural transformations responsible for the specific features in the concentration dependence of the change in the band gap of chalcogenide glasses is discussed.     

Si<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript>Ge<Subscript>x</Subscript>/Si(001) relaxed buffer layers grown by chemical vapor deposition at atmospheric pressure

Relaxed step-graded buffer layers of Si_1?xGe_x/Si(001) heterostructures with a low density of threading dislocations are grown through chemical vapor deposition at atmospheric pressure. The surface of the Si_1?xGe_x/Si(001) (x ～ 25%) buffer layers is subjected to chemical mechanical polishing. As a result, the surface roughness of the layers is decreased to values comparable to the surface roughness of the Si(001) initial substrates. It is demonstrated that Si_1?xGe_x/Si(001) buffer layers with a low density of threading dislocations and a small surface roughness can be used as artificial substrates for growing SiGe/Si heterostructures of different types through molecular-beam epitaxy.     

First principles study on electronic and optical properties of Al<Subscript>x</Subscript>Ga<Subscript>1−x</Subscript>N and In<Subscript>y</Subscript>Ga<Subscript>1−y</Subscript>N

The band structure, density of states of Al_xGa_1?xN and In_yGa_1?yN was performed by the first-principles method within the local density approximation. The calculated energy gaps of the AlN, Al_0.5Ga_0.5N, GaN, In_0.5Ga_0.5N and InN were 5.48, 4.23, 3.137, 1.274 and 0.504 eV, which were in agreement with the experimental result. The dielectric functions, absorption coefficient and loss function were calculated based on Kramers–Kronig relations. Further more, the relationships between electronic structure and optical properties were investigated theoretically. For Al_xGa_1?xN and In_yGa_1?yN materials, the micromechanism of the optical properties were explained.