Donor-donor binding in In2O3: Engineering shallow donor levels

Using first-principles band structure methods, we investigate the interactions between different donors in In2O3. Through the formation energy and transition energy level calculations, we find that an oxygen-vacancy creates a deep donor level, while an indium-interstitial or a tin-dopant induces a shallow donor level. The coupling between these donor levels gives rise to even shallower donor levels and leads to a significant reduction in their formation energies. Based on the analysis of the PBE0-corrected band structure and the molecular-orbital bonding diagram, we demonstrate these effects of donor-donor binding. In addition, total energy calculations show that these defect pairs tend to be more stable with respect to the isolated defects due to their negative binding energies. Thus, we may design shallow donor levels to enhance the electrical conductivity via the donor donor binding.

Design of shallow acceptors in ZnO through compensated donor-acceptor complexes: A density functional calculation

The intrinsic large electronegativity of O 2p character of the valence-band maximum (VBM) of ZnO renders it extremely difficult to be doped p type. We show from density functional calculation that such VBM characteristic can be altered by compensated donor-acceptor pairs, thus improve the p-type dopability. By incorporating (Ti+C) or (Zr+C) into ZnO simultaneously, a fully occupied impurity band that has the C 2p character is created above the VBM of host ZnO. Subsequent doping by N in ZnO: (Ti+C) and ZnO: (Zr+C) lead to the acceptor ionization energies of 0.18 and 0.13 eV, respectively, which is about 200 meV lower than it is in pure ZnO.

Design of shallow acceptors in ZnO: First-principles band-structure calculations

p-type doping is a great challenge for the full utilization of ZnO as short-wavelength optoelectronic material. Due to a large electronegative characteristic of oxygen, the ionization energy of acceptors in ZnO is usually too high. By analyzing the defect wave-function character, we propose several approaches to lower the acceptor ionization energy by codoping acceptors with donor or isovalent atoms. Using the first-principles band-structure method, we show that the acceptor transition energies of V-Zn-O-O can be reduced by introducing F-O next to V-Zn to reduce electronic potential, whereas the acceptor transition energy of N-O-nZn(Zn) (n=1-4) can be reduced if we replace Zn by isovalent Mg or Be to reduce the anion and cation kinetic p-d repulsion, as well as the electronic potential.

Shallow donor defect formation and its influence on semi-insulating indium phosphide after high temperature annealing with long duration

Fe-doped semi-insulating (SI) InP has become semi-conducting (SC) material completely after annealing at 900 V for 10 hours. Defects in the SC and SI InP materials have been studied by deep level transient spectroscopy (DLTS) and thermally stimulated current spectroscopy (TSC) respectively. The DLTS only detected Fe acceptor related deep level defect with significant concentration, suggesting the formation of a high concentration of shallow donor in the SC-InP TSC results confirmed the nonexistence of deep level defects in the annealed SI-InP. The results demonstrate a significant influence of the thermally induced defects on the electrical properties of SI-InP. The formation mechanism and the nature of the shallow donor defect have been discussed based on the results.

EFFECTS OF AN EXTERNAL MAGNETIC-FIELD ON SHALLOW DONOR LEVELS IN SEMICONDUCTORS

An extension of Faulkner's method for the energy levels of the shallow donor in silicon and germanium at zero field is made in order to investigate the effects of a magnetic field upon the excited states. The effective-mass Hamiltonian matrix elements of an electron bound to a donor center and subjected to a magnetic field B, which involves both the linear and quadratic terms of magnetic field, are expressed analytically and matrices are solved numerically. The photothermal ionization spectroscopy of phosphorus in ultrapure silicon for magnetic fields parallel to the [1,0,0] and [1,1,1] directions and up to 10 T is explained successfully.

Application of the characteristic CIP method to a shallow water model on the sphere

Semi-implicit algorithms are popularly used to deal with the gravitational term in numerical models. In this paper, we adopt the method of characteristics to compute the solutions for gravity waves on a sphere directly using a semi-Lagrangian advection scheme instead of the semi-implicit method in a shallow water model, to avoid expensive matrix inversions. Adoption of the semi-Lagrangian scheme renders the numerical model always stable for any Courant number, and which saves CPU time. To illustrate the efficiency of the characteristic constrained interpolation profile (CIP) method, some numerical results are shown for idealized test cases on a sphere in the Yin-Yang grid system.

A multi-moment finite volume formulation for shallow water equations on unstructured mesh

A novel and accurate finite volume method has been presented to solve the shallow water equations on unstructured grid in plane geometry. In addition to the volume integrated average (VIA moment) for each mesh cell, the point values (PV moment) defined on cell boundary are also treated as the model variables. The volume integrated average is updated via a finite volume formulation, and thus is numerically conserved, while the point value is computed by a point-wise Riemann solver. The cell-wise local interpolation reconstruction is built based on both the VIA and the PV moments, which results in a scheme of almost third order accuracy. Efforts have also been made to formulate the source term of the bottom topography in a way to balance the numerical flux function to satisfy the so-called C-property. The proposed numerical model is validated by numerical tests in comparison with other methods reported in the literature. (C) 2010 Elsevier Inc. All rights reserved.