Strain Effects on the Optical Polarization Properties of R-Plane Wurtzite GaN

Using the effective-mass Hamiltonian for an arbitrary direction wurtzite semiconductor on the basis of k.p theory, we investigate the strain effects on the transition energies and optical properties in the R-plane ([1012]-oriented plane) GaN. The results show that (1) the transition energies decrease with the biaxial strains changing from -0.5 to 0.5%; and (2) giant optical anisotropy appears in the R-plane which is significantly affected by the biaxial strains. We clarify the relation between the strains and the polarization properties. Finally, we discuss the application of these properties to the R-plane GaN based devices. (c) 2009 The Japan Society of Applied Physics

First-Principles Study of Magnetic Properties of 3d Transition Metals Doped in ZnO Nanowires

The defect formation energies of transition metals (Cr, Fe, and Ni) doped in the pseudo-H passivated ZnO nanowires and bulk are systematically investigated using first-principles methods. The general chemical trends of the nanowires are similar to those of the bulk. We also show that the formation energy increases as the diameter of the nanowire decreases, indicating that the doping of magnetic ions in the ZnO nanowire becomes more difficult with decreasing diameter. We also systematically calculate the ferromagnetic properties of transition metals doped in the ZnO nanowire and bulk, and find that Cr ions of the nanowire favor ferromagnetic state, which is consistent with the experimental results. We also find that the ferromagnetic coupling state of Cr is more stable in the nanowire than in the bulk, which may lead to a higher T (c) useful for the nano-materials design of spintronics.

Energy Levels of Hydrogenic Impurities in InAs Quantum Ring

The distribution of energy levels of the ground state and the low-lying excited states of hydrogenic impurities in InAs quantum ring was investigated by applying the effective mass approximation and the perturbation method. In 2D polar coordinates, the exact solution to the Schrodinger equation was used to calculate the perturbation integral in a parabolic confinement potential. The numerical results show that the energy levels of electron are sensitively dependent on the radius of the quantum ring and a minimum exists on account of the parabolic confinement potential. With decreasing the radius, the energy spacing between energy levels increases. The degenerate energy levels of the first excited state for hydrogenic impurities are not relieved, and when the degenerate energy levels are split and the energy spacing will increase with the increase in the radius. The energy spacing between energy levels of electron is also sensitively dependent on the angular frequency and will increase with the increases in it. The degenerate energy levels of the first excited state are not relieved. The degenerate energy levels of the second excited state are relieved partially. The change in angular frequency will have a profound effect upon the calculation of the energy levels of the ground state and the low-lying excited states of hydrogenic impurities in InAs quantum ring. The conclusions of this paper will provide important guidance to investigating the optical transitions and spectral structures in quantum ring.

The electronic structure of strained ZnO/MgxZn1-xO superlattices and the influence of polarization

Based on the effective-mass model, the lower energies of the electron and the hole of ZnO/MgxZn1-xO superlattices are calculated. Because of the mismatch of the lattice constant between the ZnO well and the MgxZn1-xO barrier, piezoelectric and spontaneous polarization exist in ZnO/MgxZn1-xO superlattices and a macroscopical internal electric held is found when well width L-w >4 nm and Mg concentration x > 0.2. The parameters of ZnO/MgxZn1-xO superlattices such as lattice constant, band offset, etc. are also proposed. Through calculations, we found the internal electric field can change the lowest energies of the electron and hole to 105.4 and 85.1 meV when well width L-w up to 70 angstrom, which will influence the electronic and optical properties of ZnO/MgxZn1-xO superlattices greatly, while the Rashba effect from the internal electric field is so small that it can be neglected. The ground state exciton energies with different Mg concentration x are also calculated by variational method, our results are very close to the experimental results when Mg concentration x <= 0.3. (C) 2008 Elsevier B.V. All rights reserved.

Controlling electronic structures by irradiation in single-walled SiC nanotubes: a first-principles molecular dynamics study

Using first-principles molecular dynamics simulations, the displacement threshold energy and defect configurations are determined in SiC nanotubes. The simulation results reveal that a rich variety of defect structures (vacancies, Stone-Wales defects and antisite defects) are formed with threshold energies from 11 to 64 eV. The threshold energy shows an anisotropic behavior and exhibits a dramatic decrease with decreasing tube diameter. The electronic structure can be altered by the defects formed by irradiation, which suggests that the electron irradiation may be a way to use defect engineering to tailor electronic properties of SiC nanotubes.

Band-gap bowing and p-type doping of (Zn, Mg, Be)O wide-gap semiconductor alloys: a first-principles study

Using a first-principles band-structure method and a special quasirandom structure (SQS) approach, we systematically calculate the band gap bowing parameters and p-type doping properties of (Zn, Mg, Be)O related random ternary and quaternary alloys. We show that the bowing parameters for ZnBeO and MgBeO alloys are large and dependent on composition. This is due to the size difference and chemical mismatch between Be and Zn(Mg) atoms. We also demonstrate that adding a small amount of Be into MgO reduces the band gap indicating that the bowing parameter is larger than the band-gap difference. We select an ideal N atom with lower p atomic energy level as dopant to perform p-type doping of ZnBeO and ZnMgBeO alloys. For N doped in ZnBeO alloy, we show that the acceptor transition energies become shallower as the number of the nearest neighbor Be atoms increases. This is thought to be because of the reduction of p-d repulsion. The N-O acceptor transition energies are deep in the ZnMgBeO quaternary alloy lattice-matched to GaN substrate due to the lower valence band maximum. These decrease slightly as there are more nearest neighbor Mg atoms surrounding the N dopant. The important natural valence band alignment between ZnO, MgO, BeO, ZnBeO, and ZnMgBeO quaternary alloy is also investigated.

Nitrogen defects and ferromagnetism in Cr-doped dilute magnetic semiconductor AlN from first principles

High Curie temperature of 900 K has been reported in Cr-doped AlN diluted magnetic semiconductors prepared by various methods, which is exciting for spintronic applications. It is believed that N defects play important roles in achieving the high-temperature ferromagnetism in good samples. Motivated by these experimental advances, we use a full-potential density-functional-theory method and supercell approach to investigate N defects and their effects on ferromagnetism of (Al,Cr)N with N vacancies (V-N). We investigate the structural and electronic properties of V-N, single Cr atom, Cr-Cr atom pairs, Cr-V-N pairs, and so on. In each case, the most stable structure is obtained by comparing different atomic configurations optimized in terms of the total energy and the force on every atom, and then it is used to calculate the defect formation energy and study the electronic structures. Our total-energy calculations show that the nearest substitutional Cr-Cr pair with the two spins in parallel is the most favorable and the nearest Cr-V-N pair makes a stable complex. Our formation energies indicate that V-N regions can be formed spontaneously under N-poor condition because the minimal V-N formation energy equals -0.23 eV or Cr-doped regions with high enough concentrations can be formed under N-rich condition because the Cr formation energy equals 0.04 eV, and hence real Cr-doped AlN samples are formed by forming some Cr-doped regions and separated V-N regions and through subsequent atomic relaxation during annealing. Both of the single Cr atom and the N vacancy create filled electronic states in the semiconductor gap of AlN. N vacancies enhance the ferromagnetism by adding mu(B) to the Cr moment each but reduce the ferromagnetic exchange constants between the spins in the nearest Cr-Cr pairs. These calculated results are in agreement with experimental observations and facts of real Cr-doped AlN samples and their synthesis. Our first-principles results are useful to elucidate the mechanism for the ferromagnetism and to explore high-performance Cr-doped AlN diluted magnetic semiconductors.

One-dimensional quantum waveguide theory of Rashba electrons

The ballistic spin transport in one-dimensional waveguides with the Rashba effect is studied. Due to the Rashba effect, there are two electron states with different wave vectors for the same energy. The wave functions of two Rashba electron states are derived, and it is found that their phase depend on the direction of the circuit and the spin directions of two states are perpendicular to the circuit, with the +pi/2 and -pi/2 angles, respectively. The boundary conditions of the wave functions and their derivatives at the intersection of circuits are given, which can be used to investigate the waveguide transport properties of Rashba spin electron in circuits of any shape and structure. The eigenstates of the closed circular and square loops are studied by using the transfer matrix method. The transfer matrix M(E) of a circular arc is obtained by dividing the circular arc into N segments and multiplying the transfer matrix of each straight segment. The energies of eigenstates in the closed loop are obtained by solving the equation det[M(E)-I]=0. For the circular ring, the eigenenergies obtained with this method are in agreement with those obtained by solving the Schrodinger equation. For the square loop, the analytic formula of the eigenenergies is obtained first The transport properties of the AB ring and AB square loop and double square loop are studied using the boundary conditions and the transfer matrix method In the case of no magnetic field, the zero points of the reflection coefficients are just the energies of eigenstates in closed loops. In the case of magnetic field, the transmission and reflection coefficients all oscillate with the magnetic field; the oscillating period is Phi(m)=hc/e, independent of the shape of the loop, and Phi(m) is the magnetic flux through the loop. For the double loop the oscillating period is Phi(m)=hc/2e, in agreement with the experimental result. At last, we compared our method with Koga's experiment. (C) 2009 American Institute of Physics. [doi: 10.1063/1.3253752]