Dependence of in—tube doping on the radius and helicity of single—wall carbon nanotubes

Using the Lennard－Jones interaction potential between the impurity atom and carbon atom, we have studied the dependence of in-tube impurity doping on the radius of a single-wall carbon nanotube (SWNT), as well as its helicity. The obtained results show that the radius of the most stably doped SWNT is different for different kinds of impurity atoms. This is useful for producing the required doped SWNT. In addition, it is found that the helicity of tube has a strong effect on the potential energy of the atoms doped in the SWNT.     

Conductance of metallic nanoribbons with defects

The conductances of two typical metallic graphene nanoribbons with one and two defects are studied using the tight binding model with the surface Green’s function method. The weak scattering impurities, U ～ 1 eV, induce a dip in the conductance near the Fermi energy for the narrow zigzag graphene nanoribbons. As the impurity scattering strength increases, the conductance behavior at the Fermi energy becomes more complicated and depends on the impurity location, the AA and AB sites. The impurity effect then becomes weak and vanishes with the increase in the width of the zigzag graphene nanoribbons (150 nm). For the narrow armchair graphene nanoribbons, the conductance at the Fermi energy is suppressed by the impurities and becomes zero with the increase in impurity scattering strength, U > 100 eV, for two impurities at the AA sites, but becomes constant for the two impurities at the AB sites. As the width of the graphene nanoribbons increases, the impurity effect on the conductance at the Fermi energy depends sensitively on the vacancy location at the AA or AB sites.     

Enhanced transient photovoltaic characteristics of core–shell ZnSe/ZnS/L-Cys quantum-dot-sensitized TiO_2 thin-film

Photoanodic properties greatly determine the overall performance of quantum-dot-sensitized solar cells(QDSCs). In the present report, the microdynamic behaviors of carriers in the nanocomposite thin-film, a Zn Se QD-sensitized mesoporous La-doped nano-TiO_2 thin-film, as a potential candidate for photoanode, are probed via nanosecond transient photovoltaic(TPV) spectroscopy. The results confirm that the L-Cys ligand has a dual function serving as a stabilizer and molecular linker. Large quantities of interface states are located at the energy level with a photoelectric threshold of1.58 eV and a quantum well(QW) depth of 0.67 eV. This QW depth is approximately 0.14 eV deeper than the depth of QW buried in the Zn Se QDs, and a deeper QW results in a higher quantum confinement energy. A strong quantum confinement effect of the interface state may be responsible for the excellent TPV characteristics of the photoanode. For example, the peak intensity of the TPV response of the QD-sensitized thin-film lasts a long time, from 9.40 × 10~(-7) s to 2.96 × 10~(-4) s,and the end time of the PTV response of the QD-sensitized thin-film is extended by approximately an order of magnitude compared with those of the TiO_2 substrate and the QDs. The TPV characteristics of the QD-sensitized thin-film change from p-type to n-type for the QDs before and after sensitizing. These properties strongly depend on the extended diffusion length of the photogenerated carries and the reduced recombination rate of photogenerated electron-hole pairs, resulting in prolonged carrier lifetime and an increased level of electron injection into the TiO_2 thin-film substrate.     

Ground state properties of a Bose－Einstein condensate confined in an anharmonic external potential

In light of the interference experiment of Bose－Einstein condensates, we present an anharmonic external potential model to study ground state properties of Bose－Einstein condensates. The ground state energy and the chemical potential have been analytically obtained, which are lower than those in harmonic trap. Additionally, it is found that the anharmonic strength of the external potential has an important effect on density and velocity distributions of the ground state for the Thomas－Fermi model.     

Accurate calculation of the potential energy curve and spectroscopic parameters of X~2Σ~+ state of ~(12)Mg~1H

High level calculations on the ground state of12Mg1 H molecule have been performed using multi-reference configuration interaction(MRCI) method with the Davidson modification. The core–valence correlation and scalar relativistic corrections are included into the present calculations at the same time. The potential energy curve(PEC) of the ground state, all of the vibrational levels and spectroscopic parameters are fitted. The results show that the levels and spectroscopic parameters are in good agreement with the available experimental data. The analytical potential energy function(APEF) is also deduced from the calculated PEC using the Murrell–Sorbie(M–S) potential function. The present results can provide a helpful reference for the future spectroscopic experiments or dynamical calculations of the molecule.     

Solutions of the Duffin-Kemmer-Petiau equation in the presence of Hulthn potential in(1+2) dimensions for unity spin particles using the asymptotic iteration method

The relativistic Duffin-Kemmer-Petiau equation in the presence of Hulthn potential in(1+2) dimensions for spin-one particles is studied.Hence,the asymptotic iteration method is used for obtaining energy eigenvalues and eigenfunctions.     

Solutions of the Duffin-Kemmer-Petiau equation in the presence of Hulthen potential in （1＋2） dimensions for unity spin particles using the asymptotic iteration method

The relativistic Duffin-Kemmer-Petiau equation in the presence of Hulthen potential in （1 ＋2） dimensions for spin-one particles is studied. Hence, the asymptotic iteration method is used for obtaining energy eigenvalues and eigenfunctions.     

Thermodynamic study of fluid in terms of equation of state containing physical parameters

We introduce a simple condition for one mole fluid by considering the thermodynamics of molecules pointing towards the effective potential for the cluster.Efforts are made to estimate new physical parameter f in liquid state using the equation of state containing only two physical parameters such as the hard sphere diameter and binding energy.The temperature dependence of the structural properties and the thermodynamic behavior of the clusters are studied.Computations based on f predict the variation of numbers of particles at the contact point of the molecular cavity(radial distribution function).From the thermodynamic profile of the fluid,the model results are discussed in terms of the cavity due to the closed surface along with suitable energy.The present calculation is based upon the sample thermodynamic data for n-hexanol,such as the ultrasonic wave,density,volume expansion coefficient,and ratio of specific heat in the liquid state,and it is consistent with the thermodynamic relations containing physical parameters such as size and energy.Since the data is restricted to n-hexanol,we avoid giving the physical meaning of f,which is the key parameter studied in the present work.     

Screening influence on the Stark effect of impurity states in strained wurtzite GaN/AlxGa1-xN heterojunctions under pressure

The screening effect of the random-phase-approximation on the states of shallow donor impurities in free strained wurtzite GaN/Al x Ga 1 x N heterojunctions under hydrostatic pressure and an external electric field is investigated by using a variational method and a simplified coherent potential approximation.The variations of Stark energy shift with electric field,impurity position,Al component and areal electron density are discussed.Our results show that the screening dramatically reduces both the blue and red shifts as well as the binding energies of impurity states.For a given impurity position,the change in binding energy is more sensitive to the increase in hydrostatic pressure in the presence of the screening effect than that in the absence of the screening effect.The weakening of the blue and red shifts,induced by the screening effect,strengthens gradually with the increase of electric field.Furthermore,the screening effect weakens the mixture crystal effect,thereby influencing the Stark effect.The screening effect strengthens the influence of energy band bending on binding energy due to the areal electron density.     

Influence of temperature on ground state energy of bound polaron in asymmetric Gaussian potential quantum well in presence of electromagnetic field

By a combination method of Lee–Low–Pines unitary transformation method and Pekar-type variational method, the ground state energy (GSE) of the bound polaron is studied in the asymmetrical Gaussian potential quantum well considering the temperature and electromagnetic field. The impacts of the temperature and asymmetrical Gaussian potential, electromagnetic field and phonon–electron coupling upon the GSE are obtained. The results show that the GSE of the bound polaron not only oscillates as the temperature changes regardless of the electromagnetic field and asymmetrical Gaussian potential and Coulomb impurity potential (CIP) and electron–phonon coupling but also has different rules with the electromagnetic field and asymmetrical Gaussian potential and CIP and electron–phonon coupling at different temperature zones.     

Nonlinear optical properties in a quantum well with the hyperbolic confinement potential

We have performed theoretical calculation of the nonlinear optical properties in a quantum well (QW) with the hyperbolic confinement potential. Calculation results reveal that the transition energy, oscillator strength, second-order nonlinear optical rectification (OR), geometric factor and nonlinear optical absorption (OA) are strongly affected by the parameters (α,σ) of the hyperbolic confinement potential. And an increment of the parameter α reduces all these physical quantities, while an increment of the parameter σ enhances them, but not for geometric factor. In addition, it is found that one can control the optical properties of QW by tuning these parameters.     

Donor impurity states in zinc-blende GaN/AlGaN quantum well: Quantum confinement and laser-dressed effects

Within the framework of effective-mass approximation, the effects of a laser field on the ground-state donor binding energy in zinc-blende (ZB) GaN/AlGaN quantum well (QW) have been investigated variationally. Numerical results show that the donor binding energy is highly dependent on QW structure parameters and Al composition in ZB GaN/AlGaN QW. The laser field effects are more noticeable on the donor binding energy of an impurity localized inside the QW with small well width and low Al composition. However, for the impurity located in the vicinity of the well edge of the QW, the donor binding energy is insensible to the variation of Al composition, well width and laser field intensity in ZB GaN/AlGaN QW. In particular, the competition effects between laser field and quantum confinement on impurity states have also been investigated in this paper.     

Effect of magnetic field and soft potential barrier on off-axis donor binding energy in a nanotube with two quantum wells

We analyze the effect of the magnetic field parallel to the axis and different potential shape on the ground-state binding energy of the off-axis donors in cylindrical nanotubes containing two GaAs/GaAlAs quantum wells (QWs) in a section of the tube layer. We express the wave function as a product of combinations of s and p subband wave functions and an envelope function that depends only on the electron-ion separation. By using the variational principle we derive a differential equation for the envelope function, which we solve numerically. Two peaks in the curves for the dependence of the ground-state binding energies on the donor distance from the axis are presented and it is shown that the increasing the magnetic field increasing the binding energy while the impurity is located in the QW1, whereas the opposite occurs when the impurity is located in the QW2.     

Donor Binding Energy in GaAs/Ga_(1-x) Al_xAs Quantum Well:the Laser Field and Temperature Effects

Based on the effective-mass approximation theory and variational method, the laser field and temperature effects on the ground-state donor binding energy in the GaAs/Ga1-xAlx As quantum well (QW) are investigated. Numerical results show that the donor binding energy depends on the impurity position, laser parameter, temperature, Al composition, and well width. The donor binding energy is decreased when the laser field and temperature are increased in the QW for any impurity position and QW parameter case. Moreover, the laser field has an obvious influence on the donor binding energy of impurity located at the vicinity of the QW center. In addition, our results also show that the donor binding energy decreases (or increases) as the well width (or Al composition x) increases in the QW.     

Donor Binding Energy in GaAs/Ga1-x AlxAs Quantum Well: the Laser Field and Temperature Effects

Based on the effective-mass approximation theory and variational method, the laser field and temperature effects on the ground-state donor binding energy in the GaAs/Ga_1-xAl_xAs quantum well (QW) are investigated. Numerical results show that the donor binding energy depends on the impurity position, laser parameter, temperature, Al composition, and well width. The donor binding energy is decreased when the laser field and temperature are increased in the QW for any impurity position and QW parameter case. Moreover, the laser field has an obvious influence on the donor binding energy of impurity located at the vicinity of the QW center. In addition, our results also show that the donor binding energy decreases (or increases) as the well width (or Al composition x) increases in the QW.     

STM tunneling through a quantum wire with a side-attached impurity

The STM tunneling through a quantum wire (QW) with a side-attached impurity (atom, island) is investigated using a tight-binding model and the non-equilibrium Keldysh Green function method. The impurity can be coupled to one or more QW atoms. The presence of the impurity strongly modifies the local density of states of the wire atoms, thus influences the STM tunneling through all the wire atoms. The transport properties of the impurity itself are also investigated mainly as a function of the wire length and the way it is coupled to the wire. It is shown that the properties of the impurity itself and the way it is coupled to the wire strongly influence the STM tunneling, the density of states and differential conductance.     

Core/shell/shell spherical quantum dot with Kratzer confining potential: Impurity states and electrostatic multipoles

An exactly solvable problem of impurity states is considered in core/shell/shell spherical quantum dot. Kratzer molecular potential is taken for confinement potential. The analytical expressions are obtained for the energy spectrum and wave functions of the impurity electron. The dependencies of the total energy and the binding energy of the impurity on the parameters of the confining potential are investigated. The possibility of the impurity electron leakage is shown in the external environment, due to the specific form of the Kratzer potential. The character of the electrostatic field created by the impurity and the electron is observed on the basis of obtained results. The multipole corrections caused by the dipole and quadrupole moments of the electron are calculated. It is shown that the dipole moment is absent, and the problem reduces to the calculation of only z component for the average values of the diagonal elements of the quadrupole moment tensor. The dependencies of the average values of the quadrupole moment on the Kratzer potential parameters are studied.     

A new confinement potential in spherical quantum dots: Modified Gaussian potential

A new confinement potential for spherical quantum dots, called the modified Gaussian potential (MGP), is studied. In the present work, the following problems are investigated within the effective-mass approximation: (i) the one-electron energy spectra, (ii) wave functions, (iii) the problem of existence of a bound electron state, and (iv) the binding energy of center and off-center hydrogenic donor impurities. For zero angular momentum (l=0)$(l=0)$, the new confinement potential is sufficiently flexible to obtain analytically the spectral energy and wave functions. The results obtained from the present work show that (i) the new potential is suitable for predicting the spectral energy and wave functions, and (ii) the geometrical sizes of the quantum dot play the important roles on the energy levels, wave functions, the binding energy, and the existence of a bound electron state.     

Donor impurity states in direct-gap SiGe quantum well: Applied electric field and quantum size effects

Within the framework of the effective-mass approximation and variational procedure, competition effects between applied electric field and quantum size on donor impurity states in the direct-gap Ge/SiGe quantum well (QW) have been investigated theoretically. Numerical results show that the applied electric field (quantum size) dominates electron and impurity states in direct-gap Ge/SiGe QW with large (small) well width. Moreover, the competition effects also induce that the donor binding energies show obviously different behaviors with respect to electric field in the QW with different well widths. In particular, when the impurity is located at left boundary of the QW, the donor binding energy is insensitive to the variation of well width when well width is large for any electric field case.