Effects of electric field and hydrostatic pressure on donor binding energies in a spherical quantum dot

The binding energies of a hydrogenic donor in a GaAs spherical quantum dot in the Ga_1−xAl_xAs matrix are presented assuming parabolic confinement. Effects of hydrostatic pressure and electric field are discussed on the results obtained using a variational method. Effects of the spatial variation of the dielectric screening and the effective mass mismatch are also investigated. Our results show that (i) the ionization energy decreases with dot size, with the screening function giving uniformly larger values for dots which are less than about 25 nm, (ii) the hydrostatic pressure increases the donor ionization energy such that the variation is larger for a smaller dot, and (iii) the ionization energy decreases in an electric field. All the calculations have been carried out with finite barriers and good agreement is obtained with the results available in the literature in limiting cases.     

The electric field effect on binding energy of hydrogenic impurity in zinc-blende GaN/AlxGa1−xN spherical quantum dot

Within the framework of effective mass approximation, the binding energy of a hydrogenic donor impurity in zinc-blende GaN/Al_xGa_1−xN spherical quantum dot (QD) is investigated using the plane wave basis. The results show that the binding energy is highly dependent on impurity position, QD size, Al content and external field. The binding energy is largest when the donor impurity is located at the centre of the QD and the binding energy of impurity is degenerate for symmetrical positions with respect to the centre of QD without the external electric field. The maximum of the donor binding energy is shifted from the centre of QD and the degenerating energy levels for symmetrical positions with respect to the centre of QD are split in the presence of the external electric field. The binding energy is more sensitive to the external electric field for the larger QD and lower Al content. In addition, the Stark shift of the binding energy is also calculated.     

Electron correlation in two-dimensional systems: CHNC approach to finite-temperature and spin-polarization effects

Applying the classical-map hypernetted-chain method (CHNC) developed recently by Dharma-wardana and Perrot, we have studied the temperature and spin-polarization effects on electron correlation in the uniform quantum two-dimensional gas (2DEG) over a wide range of temperature T and spin-polarization ζ. The quantum fluid at the temperature T is mapped to a classical fluid at the temperature T_cf given by T_cf²=T²+T_q², where the quantum temperature T_q is determined by comparing the calculated correlation energy to that of Monte Carlo results for the fully spin-polarized quantum system at zero temperature. By the iterative solution of the modified HNC equation and the Ornstein-Zernike equation, we have obtained the pair distribution function (PDF) and correlation energy for the two-component classical 2DEG with a classical fluid temperature T_cf. The anti-parallel bridge function B₁₂(r) appearing in the modified HNC equation is determined by using the Monte Carlo correlation energy at T=0 or STLS (Singwi-Tosi-Land-Sjölander) result at T>0 and the numerical solution to the Percus-Yevick (PY) equation for the system of hard disks. By calculating the Pauli potential, the bridge function, PDFs, structure factors and correlation energy, we have shown that in some cases, the properties of the uniform quantum 2DEG depend remarkably on the temperature and spin-polarization.     

Abnormal electronic transport in disordered graphene nanoribbon

We investigate the conductivity σ of graphene nanoribbons with zigzag edges as a function of Fermi energy E_F in the presence of the impurities with different potential range. The dependence of σ(E_F) displays four different types of behavior, classified to different regimes of length scales decided by the impurity potential range and its density. Particularly, low density of long range impurities results in an extremely low conductance compared to the ballistic value, a linear dependence of σ(E_F) and a wide dip near the Dirac point, due to the special properties of long range potential and edge states. These behaviors agree well with the results from a recent experiment by Miao et al. [Science 317 (2007) 1530 (SOM)].     

Strained-Si with carbon incorporation for MOSFET source/drain engineering

The carbon incorporation in strained-Si source/drain of MOSFET is demonstrated. The methylsilane (CH₃SiH₃) is chosen as the carbon precursor to make high percentage of substitutional carbon, and less defects by interstitials and vacancies. The large D_it at oxide/strained-Si:C interface degrades the expected carrier mobility enhancement, but improvement is observed after forming gas annealing. The strained-Si source/drain with carbon incorporation is not only being stressor but also lower R_s, and make a potential candidate for future high-speed ballistic devices beyond 10 nm technology node.     

Photo-induced enhancement of charge density wave current in the quasi-one-dimensional conductor TaS3

In the near vicinity of Peierls transition temperature T_P, we have measured the V-I characteristics of the quasi-one-dimensional conductor TaS₃ under dark and photo-irradiation conditions. It is found that a significant enhancement of CDW current occurs only around the threshold voltage V_t under photo-irradiation. This effect can be interpreted as a result of screening of pinning potential for CDW condensate by photo-excited quasi-particles (QP's). Further the distribution of pinning potential intensity is reflected in the behavior of V-I characteristics near V_t. Our finding suggests that the strength of pinning potential can be controlled by the photo-excited QP's in quasi-1D conductors.     

Hydrogenic impurity states in zinc-blende InGaN quantum dot

Within the framework of effective-mass approximation, the binding energy of a hydrogenic donor impurity in a zinc-blende (ZB) InGaN/GaN cylindrical quantum dot (QD) is investigated using a variational procedure. Numerical results show that the donor binding energy is highly dependent on impurity position and QD size. The donor binding energy E_b is largest when the impurity is located at the center of the QD. The donor binding energy is decreased when the dot height (radius) is increased.     

First-principles supercell calculations for simulating a shallow donor state in Si

We present first-principles simulations of As-doped Si carried out using several cubic supercells of up to 10 648 atoms. The 1s As donor level in each supercell splits into three states, which have A₁, T₂, and E symmetries, respectively. The 1s(A₁) wavefunction is well converged in the largest cell, and its spread is close to those of the effective-mass theories. However, the calculated binding energies are smaller than experimental values. This discrepancy would be due to the self-interaction error within the approximated exchange-correlation density functional used in this calculation. Therefore, we also show perturbative calculations based on an impurity potential without the self-interaction error to estimate the binding energies of the 1s(A₁) donor state. The estimated binding energy in the largest supercell agrees well with the experimental value.     

External Electric Field Effect on Hydrogenic Donor Impurity in Zinc-Blende InGaN Quantum Dot

The binding energy of a hydrogenic donor impurity in zinc-blende (ZB) InGaN quantum dot (QD) is calculated in the framework of effective-mass envelope-function theory using the plane wave basis. It is shown that the donor binding energy is highly dependent on the impurity position, QD size and the external electric field. The symmetry of the electron probability distribution is broken and the maximum of the donor binding energy is shifted from the centre of QD in the presence of the external electric field. The degenerating energy levels for symmetrical positions with respect to the centre of QD are split. The splitting increases with the increase of QD height while the splitting increases up to a maximum value and then decreases with the increase of QD radius.     

Nonlinear optical properties of a hydrogenic donor quantum dot

A investigation of the nonlinear optical properties of a hydrogenic donor in a disc-like parabolic quantum dot has been performed by using the matrix diagonalization method. The optical absorption coefficient between the ground (L=0) and the first excited state (L=1) have been examined based on the computed energies and wave functions. The results are presented as a function of the incident photon energy for the different values of the incident optical intensity and the confinement strength. We found the total optical absorption coefficient is strongly affected by the incident optical intensity and the confinement strength.     

Experimental investigation of the CMN matrix element in the band anticrossing model for GaAsN and GaInAsN layers

The temperature dependence of bandgap energy of GaAs_0.98N_0.02 and Ga_0.95In_0.05As_0.98N_0.02 compounds has been analysed in order to determine the C_MN matrix element of the band anticrossing model. We have found that the element equals 2.48 and 2.60 eV for GaAs_0.98N_0.02 and Ga_0.95In_0.05As_0.98N_0.02 layers, respectively. When the same value has been assumed for annealed layers, an increase in the energy of the resonant nitrogen level E_N has been obtained. Two possible mechanisms leading to the increase in this energy are discussed in this work.     

Atomic orbitals and photoelectron intensity angular distribution patterns of MoS2 valence band

The ratio of atomic orbitals contributing to the valence band can be determined from the photoelectron intensity angular distribution (PIAD) by using linearly polarized light and display-type spherical mirror analyzer. The experiment was done for MoS₂ using a linearly polarized light at the photon energy of 45 eV perpendicularly incident to the sample surface. Atomic orbitals contributing to the bands near the Fermi level were investigated. The PIAD patterns around the Γ point showed splitting of intensity. The intensity at the top and bottom K points was strong, while the intensity was weak at the left and right side K points. The PIAD patterns from various kinds of atomic orbitals were calculated. By comparing the experimental PIAD patterns to the simulated ones, we concluded that at the Γ point Mo 4d_z2 and S 3p_z atomic orbitals are the main components and at the K points the Mo 4d_xy atomic orbital is dominant. The atomic orbital Mo 4d_x2−y2 also gives contribution to the PIAD pattern. These results were in good agreement with the coefficients of the atomic orbitals derived using ab initio band calculation.     

Donor binding energies and spin-orbit coupling in a spherical quantum dot

The ground state and a few excited state energies of a hydrogenic donor in a spherical quantum dot (GaAs in a GaAlAs matrix) are computed. While the 1s and the 2s-state energies behave normally for dots of all radii, the 2p₀ and 2p_± states are unbound for most of the radii of interest. It is predicted that a semiconductor quantum dot with a hydrogenic donor will exhibit photoconductivity for a low threshold wavelength ∼12 μm. The spin-orbit coupling gives a contribution of the order of 10⁻⁵ meV for both 2p₀ and 2p_± states.     

Dependence of the lowest impurity state on alloy composition in GaAs-(Al,Ga)As quantum dots

The ground state donor binding energy is estimated using the simple first order perturbation method for a GaAs-Al _x Ga_1−x As spherical quantum dot. The calculated energy is computed as a function of Al-concentration. Donor binding energy is found to be quite sensitive to Al-concentration (x), specifically for smallx. Furthermore, the binding energy is found to be highest for the smallest and the center-doped dot indicating the strongest confinement in those cases.     

Pressure dependence of elastic constants in zinc-blende GaN and InN and their influence on the pressure coefficients of the light emission in cubic InGaN/GaN quantum wells

We have studied the influence of nonlinear elastic effects on the pressure coefficients of light emission, dE_E/dP, in cubic InGaN/GaN quantum wells. By means of ab-initio calculations, we have determined the pressure dependences of the elastic constants, C₁₁, C₁₂ and C₄₄ in zinc-blende InN and GaN. Further, we show that the pressure dependence of the elastic constants results in significant reduction of dE_E/dP in cubic InGaN/GaN quantum wells and essentially improves the agreement between experimental and theoretical values.     

Calculation of motional activation energies for interstitial ions in the rutile structure using a minimum energy path model

Motional activation enthalpies have been calculated for interstitial cations in the rutile structure, using a minimum energy path approach. Coulombic, overlap repulsion and polarization energy terms were included in the potential energy expression. Preexponential factors in the overlap repulsion terms were evaluated by minimizing of the total electrostatic energy, and permanent dipole moments of the anion by an iterative method. The most favorable diffusion path was found to be parallel to the c-axis in the $\text{1}\text{2}$, 0, z direction in both TiO₂ and MgF₂.Motional activation enthalpies increased with increasing interstitial cation radius and were larger in TiO₂ than in MgF₂. The path was independent of radius and material. Strongly anisotropic conductivity was predicted for both compounds.     

Hofstadter spectrum in electric and magnetic fields

The problem of Bloch electrons in two dimensions subjected to magnetic and intense electric fields is investigated. Magnetic translations, electric evolution, and energy translation operators are used to specify the solutions of the Schrödinger equation. For rational values of the magnetic flux quanta per unit cell and commensurate orientations of the electric field relative to the original lattice, an extended superlattice can be defined and a complete set of mutually commuting space-time symmetry operators is obtained. Dynamics of the system is governed by a finite difference equation that exactly includes the effects of: an arbitrary periodic potential, an electric field orientated in a commensurable direction of the lattice, and coupling between Landau levels. A weak periodic potential broadens each Landau level in a series of minibands, separated by the corresponding minigaps. The addition of the electric field induces a series of avoided and exact crossing of the quasienergies, for sufficiently strong electric field the spectrum evolves into equally spaced discreet levels, in this “magnetic Stark ladder” the energy separation is an integer multiple of hE/aB, with a the lattice parameter.     

Low energy Ar-ion bombardment effects on the CeO2 surface

The structure and electronic properties of epitaxial grown CeO₂(1 1 1) thin films before and after Ar⁺ bombardment have been comprehensively studied with synchrotron radiation photoemission spectroscopy (SRPES). Ar⁺ bombardment of the surface causes a new emission appearing at 1.6 eV above the Fermi edge which is related to the localized Ce 4f¹ orbital in the reduced oxidation state Ce³⁺. Under the condition of the energy of Ar ions being 1 keV and a constant current density of 0.5 μA/cm², the intensity of the reduced state Ce³⁺ increases with increasing time of sputtering and reaches a constant value after 15 min sputtering, which corresponds to the surface being exposed to 2.8 × 10¹⁵ ions/cm². The reduction of CeO₂ is attributed to a preferential sputtering of oxygen from the surface. As a result, Ar⁺ bombardment leads to a gradual buildup of an, approximately 0.69 nm thick, sputtering altered layer. Our studies have demonstrated that Ar⁺ bombardment is an effective method for reducing CeO₂ to CeO_2−x and the degree of the reduction is related to the energy and amount of Ar ions been exposed to the CeO₂ surface.     

A theoretical deduction of the shape and size of nanocarbons suitable for hydrogen storage

We evaluated the adsorption energy of a hydrogen molecule in nanocarbons consisting of graphene sheets. The nanocarbon shapes were a pair of disks with separation 2d, a cylinder with radius d, and a truncated sphere with radius d. We obtained the adsorption energy in the form of a 10–4 Lennard–Jones function with respect to 1/d. The values of the potential depth (D) and equilibrium distance (d _e), respectively, were 94 meV and 2.89 Å for the disk pair, 158 meV and 3.14 Å for the cylinder, and 203 meV and 3.37 Å for the sphere. When d=d _e, the adsorption energy of the disk pair (cylinder) became deeper than ?0.9D, and it approached ?D when the radius (length) increased to more than twice its separation (radius). The adsorption energy of the sphere was increased from ?D to ?0.5D when the radius of the opening increased from 0 to d _e. These results suggest that porous carbon materials can increase the adsorption energy by up to ～200 meV if the carbon atoms are arranged on a spherical-like surface with ～7 Å separation. This may lead to practical hydrogen storage for fuel cells.