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.     

Longitudinal,transverse,density-of-states,and conductivity masses of electrons in（001）,（101） and（111） biaxiallystrained-Si and strained-Si1-xGex

In this study,the electron effective masses,including longitudinal,transverse,density-of-states and conductivity effective masses,have been systematically investigated in(001),(101) and(111) biaxially strained Si and Si1-xGex.It is found that the effect of strain on the longitudinal and transverse masses can be neglected,that the density-of-states masses in(001) and(110) biaxially strained Si and Si1-xGex materials decrease significantly with increasing Ge fraction(x),and that the conductivity masses along typical orientations in(001) and(110) strained Si and Si1-xGex.are obviously different from those in relaxed Si.The quantitative results obtained from this work may provide valuable theoretical references to understanding strained materials physics and studying conduction channel design related to stress and orientations in the strained devices.     

Structural analysis and crystal-field calculations of Nd³⁺ in Gd_x Lu_1-x TaO₄（x = 0.85） polycrytalline

The crystal structural parameters of Nd 3+-doped rare earth orthotantalate Gd x Lu 1 x TaO 4(x = 0.85) are determined by applying the Rietveld refinement to its X-ray diffraction,and its emission and excitation spectra at 77 K are analysed.The relativistic model of ab initio self-consistent DV-Xα method,which is applied to the cluster NdO 8 in Gd x Lu 1 x TaO 4,and the effective Hamiltonian model are used to investigate its spin-orbit and crystal-field parameters.The free-ions and crystal-field parameters are fitted to the experimental energy levels at 77 K with a root-mean-square deviation of 14.92 cm 1.According to the crystal-field calculations,96 levels of Nd 3+ are assigned.Finally,the fitting results of free-ions and crystal-field parameters are compared with those already reported for Nd 3+:YAlO 3.The results indicate that the free-ion parameters are similar to those of the Nd3+ in Gdx Lu1-x TaO4 and YAlO 3 hosts,and the crystal-field interaction of Nd3+ in Gdx Lu1-x TaO4 is stronger than that in YAlO 3.     

Valence band variation in Si (110) nanowire induced by a covered insulator

In this work, we investigate strain effects induced by the deposition of gate dielectrics on the valence band structures in Si (110) nanowire via the simulation of strain distribution and the calculation of a generalized 6 × 6k$\cdot$p strained valence band. The nanowire is surrounded by the gate dielectric. Our simulation indicates that the strain of the amorphous SiO₂ insulator is negligible without considering temperature factors. On the other hand, the thermal residual strain in a nanowire with amorphous SiO₂ insulator which has negligible lattice misfit strain pushes the valence subbands upwards by chemical vapour deposition and downwards by thermal oxidation treatment. In contrast with the strain of the amorphous SiO₂ insulator, the strain of the HfO₂ gate insulator in Si (110) nanowire pushes the valence subbands upwards remarkably. The thermal residual strain by HfO₂ insulator contributes to the up-shifting tendency. Our simulation results for valence band shifting and warping in Si nanowires can provide useful guidance for further nanowire device design.     

Epitaxial growth of Ge1-xSnx films with x up to 0.14 grown on Ge （001） at low temperature

We characterize the structures of Ge1-xSnx films with x up to 0.14 grown on Ge （001） by molecular-beam epitaxy at low temperature. The results show that Ge1-xSnx films are fully strained even at high Sn composition. The in-plane lattice parameters remain exactly the same as that of the substrate. Depth sensitivity analysis of the lattice parameters indicates that the strains of the epitaxial films are all in homogeneity. The films are fully strained. Poisson ratios, the force constants for the bonds between Ge and Sn are estimated and discussed in the present paper. Raman results show Ge-Ge, Ge-Sn, Sn-Sn vibrational modes. The Sn-Sn bond aggregation may respond to the high quality of our films. The fully strained epitaxy films with high content of Sn may be useful in designing the high quality GeSn films.     

A density functional theory study on the adsorption of CO and O₂ on Cu-terminated Cu₂O（111） surface

The adsorptions of CO and O2 molecules individually on the stoichiometric Cu-terminated Cu2O(111) surface are investigated by first-principles calculations on the basis of the density functional theory.The calculated results indicate that the CO molecule preferably coordinates to the Cu2 site through its C atom with an adsorption energy of -1.69 eV,whereas the O2 molecule is most stably adsorbed in a tilt type with one O atom coordinating to the Cu2 site and the other O atom coordinating to the Cu1 site,and has an adsorption energy of -1.97 eV.From the analysis of density of states,it is observed that Cu 3d transfers electrons to 2π orbital of the CO molecule and the highest occupied 5σ orbital of the CO molecule transfers electrons to the substrate.The sharp band of Cu 4s is delocalized when compared to that before the CO molecule adsorption,and overlaps substantially with bands of the adsorbed CO molecule.There is a broadening of the 2π orbital of the O2 molecule because of its overlapping with the Cu 3d orbital,indicating that strong 3d-2π interactions are involved in the chemisorption of the O2 molecule on the surface.     

Step instability of the In_0.2Ga_0.8As （001） surface during annealing

Anisotropic evolution of the step edges on the compressive-strained In0.2Ga0.8 As/GaAs(001) surface has been investigated by scanning tunneling microscopy (STM). The experiments suggest that step edges are indeed sinuous and protrude somewhere a little way along the [110] direction, which is different from the classical waviness predicted by the theoretical model. We consider that the monatomic step edges undergo a morphological instability induced by the anisotropic diffusion of adatoms on the terrace during annealing, and we improve a kinetic model of step edge based on the classical Burton–Cabrera–Frank (BCF) model in order to determine the normal velocity of step enlargement. The results show that the normal velocity is proportional to the arc length of the peninsula, which is consistent with the first result of our kinetic model. Additionally, a significant phenomenon is an excess elongation along the [110] direction at the top of the peninsula with a higher aspect ratio, which is attributed to the restriction of diffusion lengths.     

Invariable mobility edge in a quasiperiodic lattice

We analytically and numerically study a 1 D tight-binding model with tunable incommensurate potentials.We utilize the self-dual relation to obtain the critical energy,namely,the mobility edge.Interestingly,we analytically demonstrate that this critical energy is a constant independent of strength of potentials.Then we numerically verify the analytical results by analyzing the spatial distributions of wave functions,the inverse participation rate and the multifractal theory.All numerical results are in excellent agreement with the analytical results.Finally,we give a brief discussion on the possible experimental observation of the invariable mobility edge in the system of ultracold atoms in optical lattices.     

Energy band alignment of PbTe/CdTe(111) interface determined by ultraviolet photoelectron spectra using synchrotron radiation

The energy band structure with type-I alignment at the PbTe/CdTe(111) heterojunction interface is determined by the ultraviolet photoelectron spectrum using synchrotron radiation.The valence band and conduction band offsets are obtained to be 0.09±0.12 and 1.19±0.12 eV,respectively.These results are in agreement with theoretically predicted ones.The accurate determination of the valence band and conduction band offsets is useful for the fundamental understanding of the mid-infrared light emission from the PbTe/CdTe heterostructures and its application in devices.     

Electronic and optical properties of CdS/CdZnS nanocrystals

Cd1-x ZnxS nanocrystals are prepared by a co-precipitation method with different atomic fractions of Zn.The texture,structural transformation and optical properties with increasing x value in Cd1-x ZnxS are studied with scanning electron microscopy,electron diffraction patterning,and absorption spectra respectively.Quantum confinement in a strained CdS/Cd1-xZnxS related nanodot with various Zn content values is investigated theoretically.Binding energies on exciton bound CdS/CdxZn1-xS quantum dot are computed,with consideration of the internal electric field induced by the spontaneous and piezoelectric polarizations,and thereby the interband emission energy is calculated as a function of the dot radius.The optical band gap from the UV absorption spectrum is compared with the interband emission energy computed theoretically.Our results show that the average diameter of composite nanoparticles ranges from 3 nm to 6 nm.The X-ray diffraction pattern shows that all the peaks shift towards the higher diffracting angles with an increase in Zn content.The lattice constant gradually decreases as the Zn content increases.The strong absorption edge shifts towards the lower wavelength region and hence the band gap of the films increases as the Zn content increases.The values of the absorption edge are found to shift towards the shorter wave length region and hence the direct band gap energy varies from 2.5 eV for the CdS film and 3.5 eV for the ZnS film.Our numerical results are in good agreement with the experimental results.     

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.     

Temperature-tunable lasing in negative dielectric chiral nematic liquid crystal

In this work, negative dielectric nematic liquid crystal SLC12V620-400, chiral dopant S811, and laser dye DCM are used to prepare dye-doped chiral nematic liquid crystal laser sample. In order to investigate temperature-tunable lasing in negative dielectric chiral nematic liquid crystal, we measure the transmission and lasing spectrum of this sample. The photonic band gap(PBG) is observed to red shift with its width reducing from 71.2 nm to 40.2 nm, and its short-wavelength band edge moves 55.3 nm while the long-wavelength band edge only moves 24.9 nm. The wavelength of output laser is found to red shift from 614.4 nm at 20°C to 662.8 nm at 67°C, which is very different from the previous experimental phenomena. The refractive indices, parallel and perpendicular to the director in chiral nematic liquid crystal have different dependencies on temperature. The experiment shows that the pitch of this chiral nematic liquid crystal increases with the increase of temperature. The decrease in the PBG width, different shifts of band edges, and the red shift of laser wavelength are the results of refractive indices change and pitch thermal elongation.     

Investigation of strain effect on the hole mobility in GOI tri-gate pFETs including quantum confinement

The strain impact on hole mobility in the GOI tri-gate pFETs is investigated by simulating the strained Ge with quantum confinement from band structure to electro-static distribution as well as the effective mobility. Lattice mismatch strain induced by HfO2 warps and reshapes the valence subbands, and reduces the hole effective masses. The maximum value of hole density is observed near the top comers of the channel. The hole density is decreased by the lattice mismatch strain. The phonon scattering rate is degraded by strain, which results in higher hole mobility.     

Epitaxial growth of Ge_(1-x)Sn_x films with x up to 0.14 grown on Ge(00l) at low temperature

We characterize the structures of Ge1-xSnx films with x up to 0.14 grown on Ge(00l) by molecular-beam epitaxy at low temperature. The results show that Ge1-xSnx films are fully strained even at high Sn composition. The in-plane lattice parameters remain exactly the same as that of the substrate. Depth sensitivity analysis of the lattice parameters indicates that the strains of the epitaxial films are all in homogeneity. The films are fully strained. Poisson ratios, the force constants for the bonds between Ge and Sn are estimated and discussed in the present paper. Raman results show Ge–Ge, Ge–Sn,Sn–Sn vibrational modes. The Sn–Sn bond aggregation may respond to the high quality of our films. The fully strained epitaxy films with high content of Sn may be useful in designing the high quality GeSn films.     

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.     

A study on strain affecting electronic structures and optical properties of wurtzite Mg0.25 Zn0.75O by first-principles

We have made a first principles study to investigate density of states, band structure, the dielectric function and absorption spectra of wurtzite Mg 0.25 Zn 0.75 O. The calculation is carried out in a-axis and c-axis strain changing in the range from 0.3 to -0.2 in intervals of 0.1. The results calculated from density of states show that the bottom of conduction band is always dominated by Zn 4s and the top of valence band is always dominated by O 2p in a-axis and c-axis strain. Zn 4s will shift to higher energy range when a-axis strain changes in the range from 0.3 to 0, and then shift to lower energy range when a-axis strain changes in the range from 0 to -0.2. But Zn 4s will always shift to higher energy range when c-axis strain changes in the range from 0.3 to -0.2. The variations of band gap calculated from band structure and absorption spectra are also investigated, which are consistent with the results obtained from density of states. In addition, we analyse and discuss the imaginary part of the dielectric function ε 2 .     

THE INTERACTION OF Au AND THE Si/SiO2 INTERFACE DEFECT Hit(0.494)

The defects at the Si/SiO₂ interface have been studied by the deep-level transient spectroscopy (DLTS) technique in p-type MOS structures with and without gold diffusion. The experimental results show that the interaction of gold and Si/SiO₂ interface defect,H_it(0.494), results in the formation of a new interface de-fect, Au-H_it(0.445). Just like the interface defect, H_it(0.494), the new interface defect possesses a few interesting properties, for example, when the gate voltage applied across the MOS structure reduces the energy interval between Fermi-level and Si valence band of the Si surface to values smaller than the hole ionization Gibbs free energy of the defect, a sharp DLTS peak is still observable; and the hole apparent activation energy increases with the decrease of the Si surface potential barrier height. These properties can be successfully explained with the transition energy band model of the Si/SiO₂ interface.     

Effects of Al component content on optoelectronic properties of Al_xGa_(1-x)N

Using density functional theory, the electronic structures, lattice constants, formation energies, and optical properties of Al_xGa_(1-x)N are determined with Al component content x in a range from 0 to 1. As x increases, the lattice constants decrease in e-exponential form, and the band gap increases with a band bending parameter b=0.3954. The N–Al interaction force in the(0001) direction is greater than the N–Ga interaction force, while the N–Al interaction force is less than the N–Ga interaction force in the(10ī0) direction. The formation energies under different Al component content are negative and increase with Al component content increasing. The static dielectric function decreases, the absorption edge has a blue shift, and the energy loss spectrum moves to high energy with the Al component content increasing.