A k·p analytical model for valence band of biaxial strained Ge on（001） Si_1-xGe_x

In this paper,the dispersion relationship is derived by using the k·p method with the help of the perturbation theory,and we obtain the analytical expression in connection with the deformation potential.The calculation of the valence band of the biaxial strained Ge/(001)Si1-xGex is then performed.The results show that the first valence band edge moves up as Ge fraction x decreases,while the second valence band edge moves down.The band structures in the strained Ge/(001)Si 0.4 Ge 0.6 exhibit significant changes with x decreasing in the relaxed Ge along the [0,0,k] and the [k,0,0] directions.Furthermore,we employ a pseudo-potential total energy package(CASTEP) approach to calculate the band structure with the Ge fraction ranging from x = 0.6 to 1.Our analytical results of the splitting energy accord with the CASTEP-extracted results.The quantitative results obtained in this work can provide some theoretical references to the understanding of the strained Ge materials and the conduction channel design related to stress and orientation in the strained Ge pMOSFET.     

A k·p analytical model for valence band of biaxial strained Ge on（001） Si1-xGex

In this paper,the dispersion relationship is derived by using the k·p method with the help of the perturbation theory,and we obtain the analytical expression in connection with the deformation potential.The calculation of the valence band of the biaxial strained Ge/（001）Si1-xGex is then performed.The results show that the first valence band edge moves up as Ge fraction x decreases,while the second valence band edge moves down.The band structures in the strained Ge/（001）Si 0.4 Ge 0.6 exhibit significant changes with x decreasing in the relaxed Ge along the [0,0,k] and the [k,0,0] directions.Furthermore,we employ a pseudo-potential total energy package（CASTEP） approach to calculate the band structure with the Ge fraction ranging from x = 0.6 to 1.Our analytical results of the splitting energy accord with the CASTEP-extracted results.The quantitative results obtained in this work can provide some theoretical references to the understanding of the strained Ge materials and the conduction channel design related to stress and orientation in the strained Ge pMOSFET.     

Strain effects on valence bands of wurtzite ZnO

Based on the k.p theory of Luttinger-Kohn and Bir-Pikus,analytical E-k solutions for the valence band of strained wurtzite ZnO materials are obtained.Strain effects on valence band edges and hole effective masses in strained wurtzite ZnO materials are also discussed.In comparison with unstrained ZnO materials,apparent movement of valence band edges such as "light hole band","heavy hole band" and "crystal splitting band" at Γ point is found in strained wurtzite ZnO materials.Moreover,effective masses of "light hole band","heavy hole band" and "crystal splitting band" for strained wurtzite ZnO materials as the function of stress are given.The analytical results can provide a theoretical foundation for the understanding of physics of strained ZnO materials and its applications with the framework for an effective mass theory.     

An analytical threshold voltage model for dual-strained channel PMOSFET

Based on the analysis of vertical electric potential distribution across the dual-channel strained p-type Si/strained Si 1-x Ge x /relaxd Si 1-y Ge y (s-Si/s-SiGe/Si 1-y Ge y) metal-oxide-semiconductor field-effect transistor (PMOSFET),an-alytical expressions of the threshold voltages for buried channel and surface channel are presented.And the maximum allowed thickness of s-Si is given,which can ensure that the strong inversion appears earlier in the buried channel (compressive strained SiGe) than in the surface channel (tensile strained Si),because the hole mobility in the buried channel is higher than that in the surface channel.Thus they offer a good accuracy as compared with the results of device simulator ISE.With this model,the variations of threshold voltage and maximum allowed thickness of s-Si with design parameters can be predicted,such as Ge fraction,layer thickness,and doping concentration.This model can serve as a useful tool for p-channel s-Si/s-SiGe/Si 1-y Ge y metal-oxide-semiconductor field-effect transistor (MOSFET) designs.     

The study on two-dimensional analytical model for gate stack fully depleted strained Si on silicon-germanium-on-insulator MOSFETs

Based on the exact resultant solution of two-dimensional Poisson's equation in strained Si and Si_{1 - X}Ge_X layer, a simple and accurate two-dimensional analytical model including surface channel potential, surface channel electric field, threshold voltage and subthreshold swing for fully depleted gate stack strained Si on silicon-germanium-on-insulator (SGOI) MOSFETs has been developed. The results show that this novel structure can suppress the short channel effects (SCE), the drain-induced barrier-lowering (DIBL) and improve the subthreshold performance in nanoelectronics application. The model is verified by numerical simulation. The model provides the basic designing guidance of gate stack strained Si on SGOI MOSFETs.     

Determination of conduction band edge characteristics of strained Si/Si1-xGex

The feature of conduction band （CB） of Tensile-Strained Si（TS-Si） on a relaxed Si1-xGex substrate is systematically investigated, including the number of equivalent CB edge energy extrema, CB energy minima, the position of the extremal point, and effective mass. Based on an analysis of symmetry under strain, the number of equivalent CB edge energy extrema is presented; Using the K.P method with the help of perturbation theory, dispersion relation near minima of CB bottom energy, derived from the linear deformation potential theory, is determined, from which the parameters, namely, the position of the extremal point, and the longitudinal and transverse masses （m1^＊ and mt^＊）are obtained.     

Study of valence intersubband absorption in tensile strained Si/SiGe quantum wells

The hole subband structures and effective masses of tensile strained Si/Sil-yGey quantum wells are calculated by using the 6 × 6 k·p method. The results show that when the tensile strain is induced in the quantum well, the light-hole state becomes the ground state, and the light hole effective masses in the growth direction are strongly reduced while the in-plane effective masses are considerable. Quantitative calculation of the valence intersubband transition between two light hole states in a 7nm tensile strained Si/Si0.55Ge0.45 quantum well grown on a relaxed Si0.5Ge0.5 （100） substrates shows a large absorption coefficient of 8400 cm^-1.     

Effect of CoSi2 buffer layer on structure and magnetic properties of Co films grown on Si（001） substrate

Buffer layer provides an opportunity to enhance the quality of ultrathin magnetic films.In this paper,Co films with different thickness of Co Si2buffer layers were grown on Si(001)substrates.In order to investigate morphology,structure,and magnetic properties of films,scanning tunneling microscope(STM),low energy electron diffraction(LEED),high resolution transmission electron microscopy(HRTEM),and surface magneto-optical Kerr effect(SMOKE)were used.The results show that the crystal quality and magnetic anisotropies of the Co films are strongly affected by the thickness of Co Si2buffer layers.Few Co Si2monolayers can prevent the interdiffusion of Si substrate and Co film and enhance the Co film quality.Furthermore,the in-plane magnetic anisotropy of Co film with optimal buffer layer shows four-fold symmetry and exhibits the two-jumps of magnetization reversal process,which is the typical phenomenon in cubic(001)films.     

Strained and strain-relaxed epitaxial Ge1-xSnx alloys on Si（100） substrates

Epitaxial Ge1-xSnx alloys are grown separately on a Ge-buffer/Si(100) substrate and directly on a Si(100) substrate by molecular beam epitaxy (MBE) at low temperature. In the case of the Ge buffer/Si(100) substrate, a high crystalline quality strained Ge0.97Sn0.03 alloy is grown, with a χmin value of 6.7% measured by channeling and random Rutherford backscattering spectrometry (RBS), and a surface root-mean-square (RMS) roughness of 1.568 nm obtained by atomic force microscopy (AFM). In the case of the Si(100) substrate, strain-relaxed Ge0.97Sn0.03 alloys are epitaxially grown at 150°C-300°C, with the degree of strain relaxation being more than 96%. The X-ray diffraction (XRD) and AFM measurements demonstrate that the alloys each have a good crystalline quality and a relatively flat surface. The predominant defects accommodating the large misfit are Lomer edge dislocations at the interface, which are parallel to the interface plane and should not degrade electrical properties and device performance.     

Phase transitions and magnetocaloric effects in intermetallic compounds MnFeX（X=P,As,Si,Ge）

Since the discovery of giant magnetocaloric effect in MnFeP1-x As x compounds,much valuable work has been performed to develop and improve Fe2P-type transition-metal-based magnetic refrigerants.In this article,the recent progress of our studies on fundamental aspects of theoretical considerations and experimental techniques,effects of atomic substitution on the magnetism and magnetocalorics of Fe2P-type intermetallic compounds MnFeX(X=P,As,Ge,Si) is reviewed.Substituting Si(or Ge) for As leads to an As-free new magnetic material MnFeP1-xSi(Ge)x.These new materials show large magnetocaloric effects resembling MnFe(P,As) near room temperature.Some new physical phenomena,such as huge thermal hysteresis and ’virgin’ effect,were found in new materials.On the basis of Landau theory,a theoretical model was developed for studying the mechanism of phase transition in these materials.Our studies reveal that MnFe(P,Si) compound is a very promising material for room-temperature magnetic refrigeration and thermo-magnetic power generation.     

Electron self-energy and effective mass in a single heterostructure

In this paper, we investigate the electron self-energy and effective mass in a single heterostructure using Greenfunction method. Numerical calculations of the electron self-energy and effective mass for GaAs/A1As heterostructure are performed. The results show that the self-energy (effective mass) of electrons, which incorporate the energy of electron coupling to interface-optical phonons and half of the three-dimensional longitudinal optical phonons, increase (decrease) monotonically from that of interface polaron to that of the 3D bulk polaron with increasing the distance between the positions of the electron and interface.     

Crystal structure and ionic conductivity of Mg-doped apatite-type lanthanum silicates La10Si6-x Mgx O27-x（x=0–0.4）

Lanthanum silicates La10Si6-xMgxO27-x(x = 0–0.4) were prepared by solid state synthesis to investigate the effect of Mg doping on crystal structure and ionic conductivity. Rietveld analysis of the powder XRD patterns reveals that Mg substitution on Si site results in significant enlargement of channel triangles, favoring oxide-ion conduction. Furthermore,an increase of Mg concentration significantly influences the linear density of interstitial oxygen, which plays an important role in ionic conductivity. The Arrhenius plots of La10Si6-xMgxO27-x(x = 0–0.4) suggest that Mg-doped samples present higher conductivity and lower activation energy than non-doped La10Si6O27, and La10Si5.8Mg0.2O26.8exhibits the highest conductivity with a value of 3.0×10-2S ·cm-1at 700?C. Such conductive behavior agrees well with the refined results.The corresponding mechanism has been discussed in this paper.     

Kinetics and Mechanism of Nanostructures in Oxidation of Si1—xGex Alloys

We investigate the oxidation behaviour of Si1-xGex alloys(x=0.05,0.15,and 0.25),The oxidation of SiGe films with different compositions was carried out in O2(dry)atmosphere at 800,900 and 1000℃,respectively,for various lengths of time,The thickness and property of the nanoparticle and nanolayer in oxide films and germanium segregation in oxidation of SiGe alloys are measured by using a high precision ellipsometer.The results are in good agreement with the Rutherford backscattering spectrometry,profile dektak instrument and high-resolution scanning transmission electron microscopy.We found that the Ge content in the oxide layer increases with the Ge content in SiGe alloys,and that the Ge content in the oxide film decreases with the increasing oxidation temperature and time,Rejection of Ge results in Piling up of Ge at the interface etween the growing SiO2 and the remaining SiGe,which forms a nanometre Ge-rich layer.Substantial interdiffusion of Si and Ge takes place in the remaining SiGe,which leads to the complicated distribution of Ge segregation.We find a nanometre cap layer over the oxide film after fast oxidation,in which there are many Ge nanoparticles,We analyse the kinetics and mechanism of the nanostructure of the oxide and Ge segregation in oxidation of Si1-xGex alloys.     

Formation and local electronic structure of Ge clusters on Si（111）-7×7 surfaces

We report the formation and local electronic structure of Ge clusters on the Si(111)-7$\times $7 surface studied by using variable temperature scanning tunnelling microscopy (VT-STM) and low-temperature scanning tunnelling spectroscopy (STS). Atom-resolved STM images reveal that the Ge atoms are prone to forming clusters with 1.0~nm in diameter for coverage up to 0.12~ML. Such Ge clusters preferentially nucleate at the centre of the faulted-half unit cells, leading to the `dark sites' of Si centre adatoms from the surrounding three unfaulted-half unit cells in filled-state images. Bias-dependent STM images show the charge transfer from the neighbouring Si adatoms to Ge clusters. Low-temperature STS of the Ge clusters reveals that there is a band gap on the Ge cluster and the large voltage threshold is about 0.9~V.     

Electromagnetic design and beam dynamics simulation of a new superconducting accelerating structure for extremely low β protons

For the application of high intensity continuous wave(CW) proton beam acceleration, a new superconducting accelerating structure for extremely low β protons working in TE210 mode has been proposed at Peking University. The cavity consists of eight electrodes and eight accelerating gaps. The cavity's longitudinal length is368.5 mm, and its transverse dimension is 416 mm. The RF frequency is 162.5 MHz, and the designed proton input energy is 200 ke V. A peak field optimization has been performed for the lower surface field. The accelerating gaps are adjusted by phase sweeping based on KONUS beam dynamics. The first four gaps are operated at negative synchronous RF phase to provide longitudinal focusing. The subsequent gaps are 0?sections which can minimize the transverse defocusing effect. Solenoids are placed outside the cavity to provide transverse focusing. Numerical calculation shows that the transverse defocusing of the KONUS phase is about three times smaller than that of the conventional negative synchronous RF phase. The beam dynamics of a 10 m A CW proton beam is simulated by the Trace Win code. The simulation results show that the beam's transverse size is under effective control, while the increase in the longitudinal direction is slightly large. Both the Trace Win simulation and the numerical calculation show that the cavity has a relatively high effective accelerating gradient of 2.6 MV/m. On the whole, our results show that this new accelerating structure may be a possible candidate for superconducting operation at such a low energy range.     

Comparative study of the electrical properties of Au/n-Si （MS） and Au/Si3N4/n-Si （MIS） Schottky diodes

In this paper,the electrical parameters of Au/n-Si(MS) and Au/Si3N4/n-Si(MIS) Schottky diodes are obtained from the forward bias current-voltage(I-V) and capacitance-voltage(C-V) measurements at room temperature.Experimental results show that the rectifying ratios of the MS and MIS diodes at±5 V are found to be 1.25 × 103 and 1.27 × 104,respectively.The main electrical parameters of the MS and MIS diodes,such as the zero-bias barrier height(ΦBo) and ideality factor(n),are calculated to be 0.51eV(I-V),0.53eV(C-V),and 4.43,and 0.65eV(I-V),0.70eV(C-V),and 3.44,respectively.In addition,the energy density distribution profile of the interface states(Nss) is obtained from the forward bias I-V,and the series resistance(Rs) values for the two diodes are calculated from Cheung's method and Ohm's law.     

A particle-in-cell mode beam dynamics simulation of medium energy beam transport for the SSC-Linac

A new linear accelerator system, called the SSC-Linac injector, is being designed at HIRFL (the heavy ion research facility of Lanzhou). As part of the SSC-Linac, the medium energy beam transport (MEBT) consists of seven magnetic quadrupoles, a re-buncher and a diagnose box. The total length of this segment is about 1.75 m. The beam dynamics simulation in MEBT has been studied using the TRACK 3D particle-in-cell code, and the simulation result shows that the beam accelerated from the radio frequency quadrupole (RFQ) matches well with the acceptance of the following drift tube linac (DTL) in both the transverse and longitudinal phase spaces, and that most of the particles can be captured by the final sector focusing cyclotron for further acceleration. The longitudinal emittance of the RFQ and the longitudinal acceptance of the DTL was calculated in detail, and a multi-particle beam dynamics simulation from the ion source to the end of the DTL was done to verify the original design.     

Ab initio investigation of the structural and unusual electronic properties of α-CuSe （klockmannite）

In this article, a computational analysis has been performed on the structural properties and predominantly on the electronic properties of the α-CuSe （klockmannite） using density functional theory. The studies in this work show that the best structural results, in comparison to the experimental values, belong to the PBEsol-GGA and WC-GGA functionals. However, the best results for the bulk modulus and density of states （DOSs） are related to the local density approximation （LDA） functional. Through utilized approaches, the LDA is chosen to investigate the electronic structure. The results of the electronic properties and geometric optimization of α-CuSe respectively show that this compound is conductive and non-magnetic. The curvatures of the energy bands crossing the Fermi level explicitly reveal that major charge carriers in CuSe are holes, whose density is estimated to be 0.86×1022 hole/cm3. In particular, the Fermi surfaces in the first Brillouin zone demonstrate interplane conductivity between （001） planes. Moreover, the charge carriers among them are electrons and holes simultaneously. The conductivity in CuSe is mainly due to the hybridization between the d orbitals of Cu atoms and the p orbitals of Se atoms. The former orbitals have the dual nature of localization and itinerancy.     

A CMOS Compatible Si Template with (111) Facets for Direct Epitaxial Growth of Ⅲ–Ⅴ Materials

Ⅲ-Ⅴ quantum dot(QD) lasers monolithically grown on CMOS-compatible Si substrates are considered as essential components for integrated silicon photonic circuits.However,epitaxial growth of Ⅲ-Ⅴ materials on Si substrates encounters three obstacles:mismatch defects,antiphase boundaries(APBs),and thermal cracks.We study the evolution of the structures on U-shaped trench-patterned Si(001) substrates with various trench orientations by homoepitaxy and the subsequent heteroepitaxial growth of GaAs film.The results show that the formation of(111)-faceted hollow structures on patterned Si(001) substrates with trenches oriented along [110] direction can effectively reduce the defect density and thermal stress in the GaAs/Si epilayers.The(111)-faceted silicon hollow structure can act as a promising platform for the direct growth of Ⅲ-Ⅴ materials for silicon based optoelectronic applications.     

Hydrostatic pressure effect on the electron mobility in a ZnSe/Zn1－xdx Se strained heterojunction

With a memory function approach, this paper investigates the electronic mobility parallel to the interface in a ZnSe/Zn1-xCdxSe strained heterojunction under hydrostatic pressure by considering the intersubband and intrasubband scattering from the optical phonon modes. A triangular potential approximation is adopted to simplify the potential of the conduction band bending in the channel side and the electronic penetrating into the barrier is considered by a finite interface potential in the adopted model. The numerical results with and without strain effect are compared and analysed. Meanwhile, the properties of electronic mobility under pressure versus temperature, Cd concentration and electronic density are also given and discussed, respectively. It shows that the strain effect lowers the mobility of electrons while the hydrostatic pressure effect is more obvious to decrease the mobility. The contribution induced by the longitudinal optical phonons in the channel side is dominant to decide the mobility. Compared with the intrasubband scattering it finds that the effect of intersubband scattering is also important for the studied material.