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.

Biaxial stress dependence of the electrostimulated near-band-gap spectrum of GaN epitaxial film grown on (0001) sapphire substrate

The biaxial piezospectroscopic coefficient (i.e., the rate of spectral shift with stress) of the electrostimulated near-band-gap luminescence of gallium nitride (GaN) was determined as Pi=-25.8 +/- 0.2 meV/GPa. A controlled biaxial stress field was applied on a hexagonal GaN film, epitaxially grown on (0001) sapphire using a ball-on-ring biaxial bending jig, and the spectral shift of the electrostimulated near-band-gap was measured in situ in the scanning electron microscope. This calibration method can be useful to overcome the lack of a bulk crystal of relatively large size for more conventional uniaxial bending calibrations, which has so far hampered the precise determination of the piezospectroscopic coefficient of GaN. The main source of error involved with the present calibration method is represented by the selection of appropriate values for the elastic stiffness constants of both film and substrate. The ball-on-ring calibration method can be generally applied to directly determine the biaxial-stress dependence of selected cathodoluminescence bands of epilayer/substrate materials without requiring separation of the film from the substrate. (c) 2006 American Institute of Physics.

Comparative study for colloidal quantum dot conduction band state calculations

By comparing the results of some well-controlled calculation methods, we analyze the relative importance of bulk band structure, multi-bulk-band coupling, and boundary conditions in determining colloidal quantum dot conduction band eigenenergies. We find that while the bulk band structure and correct boundary conditions are important, the effects of multi-bulk-band coupling are small.

Synthesis and temperature-dependent near-band-edge emission of chain-like Mg-doped ZnO nanoparticles

Chain-like Mg-doped ZnO nanoparticles were prepared using a wet chemical method combined with subsequent heat treatment. The blueshifted near-band-edge emission of the doped ZnO sample with respect to the undoped one was investigated by temperature-dependent photoluminescence. Based on the energy shift of the free-exciton transition, a band gap enlargement of similar to 83 meV was estimated, which seems to result in the equivalent shift of the bound-exciton transition. At 50 K, the transformation from the donor-acceptor-pair to free-to-acceptor emissions was observed for both the undoped and doped samples. The results show that Mg doping leads to the decrease of the acceptor binding energy. (c) 2006 American Institute of Physics.

Comparison of valence band x-ray photoelectron spectrum between Al-N-codoped and N-doped ZnO films

The valence band structures of Al-N-codoped [ZnO:(Al, N)] and N-doped (ZnO:N) ZnO films were studied by normal and soft x-ray photoelectron spectroscopy. The valence-band maximum of ZnO:(Al, N) shifts up to Fermi energy level by about 300 meV compared with that of ZnO:N. Such a shift can be attributed to the existence of a kind of Al-N in ZnO:(Al, N), as supported by core level XPS spectra and comparison of modified Auger parameters. Al-N increased the relative quantity of Zn-N in ZnO:(Al, N), while N-N decreased that of Zn-N in ZnO:N. (c) 2006 American Institute of Physics.

Band gap renormalization and carrier localization effects in InGaN/GaN quantum-wells light emitting diodes with Si doped barriers

The optical properties of two kinds of InGaN/GaN quantum-wells light emitting diodes, one of which was doped with Si in barriers while the other was not, are comparatively investigated using time-integrated photoluminescence and time-resolved photoluminescence techniques. The results clearly demonstrate the coexistence of the band gap renormalization and phase-space filling effect in the structures with Si doped barriers. It is surprisingly found that photogenerated carriers in the intentionally undoped structures decay nonexponentially, whereas carriers in the Si doped ones exhibit a well exponential time evolution. A new model developed by O. Rubel, S. D. Baranovskii, K. Hantke, J. D. Heber, J. Koch, P. Thomas, J. M. Marshall, W. Stolz, and W. H. Ruhle [J. Optoelectron. Adv. Mater. 7, 115 (2005)] was used to simulate the decay curves of the photogenerated carriers in both structures, which enables us to determine the localization length of the photogenerated carriers in the structures. It is found that the Si doping in the barriers not only leads to remarkable many-body effects but also significantly affects the carrier recombination dynamics in InGaN/GaN layered heterostructures. (c) 2006 American Institute of Physics.

Origin and elimination of spurious solutions of the eight-band k center dot p theory

The origin of spurious solutions in the eight-band envelope function model is examined and it is shown that spurious solutions arise from the additional spurious degeneracies caused by the unphysical bowing of the conduction bands calculated within the eight-band k center dot p model. We propose two approaches to eliminate these spurious solutions. Using the first approach, the wave vector cutoff method, we demonstrate the origin and elimination of spurious solutions in a transparent way without modifying the original Hamiltonian. Through the second approach, we introduce some freedom in modifying the Hamiltonian. The comparison between the results from the various modified Hamiltonians suggests that the wave vector cutoff method can give accurate enough description to the final results.

Study on optical band gap of boron-doped nc-Si : H film

The optical band gap (E-g) of the boron (B)-doped hydrogenated nano-crystalline silicon (nc-Si:H) films fabricated using plasma enhanced chemical vapor deposition (PECVD) was investigated in this work. The transmittance of the films were measured by spectrophotometric and the E-g was evaluated utilizing three different relations for comparison, namely: alphahnu=C(hnu-E-g)(3), alphahnu=B-0(hnu-E-g)(2), alphahnu=C-0(hnu-E-g)(2). Result showed that E-g decreases with the increasing of Boron doping ratio, hydrogen concentration, and substrate's temperature (T-s), respectively. E-g raises up with rf power density (P-d) from 0.45W.cm(-2) to 0.60w.cm(-2) and then drops to the end. These can be explained for E-g decreases with disorder in the films.

Proof of InAs/GaAs self-organized quantum dot lasing and the experimental determination of local Strain effect on the band structures

Confirmation of quantum dot lasing have been given by photoluminescence and electro-luminescence spectra. Energy levels of QD laser are distinctively resolved due to band filling effect, and the lasing energy of quantum dot laser is much lower than quantum well laser. The energy barrier at InAs/GaAs interface due to the built-in strain in self-organized system has been determined experimentally by deep level transient spectroscopy (DLTS). Such barrier has been predicted by previous theories and can be explained by the apexes appeared in the interface between InAs and GaAs caused by strain.

Thermal redistribution of localized excitons and its effect on the luminescence band in InGaN ternary alloys

Temperature-dependent photoluminescence measurements have been carried out in zinc-blende InGaN epilayers grown on GaAs substrates by metalorganic vapor-phase epitaxy. An anomalous temperature dependence of the peak position of the luminescence band was observed. Considering thermal activation and the transfer of excitons localized at different potential minima, we employed a model to explain the observed behavior. A good agreement between the theory and the experiment is achieved. At high temperatures, the model can be approximated to the band-tail-state emission model proposed by Eliseev et al. [Appl. Phys. Lett. 71, 569 (1997)]. (C) 2001 American Institute of Physics.

Optical transitions and type-II band lineup of MBE-grown GaNAs/GaAs single-quantum-well structures

We have investigated transitions above and below band edge of GaNAs/GaAs and InGaNAs/GaAs single quantum wells (QWs) by photoluminescence (PL) as well as by absorption spectra via photovoltaic effects. The interband PL peak is observed to be dominant under high excitation intensity and at low temperature. The broad luminescence band below band edge due to the nitrogen-related potential fluctuations can be effectively suppressed by increasing indium incorporation into InGaNAs. In contrast to InGaNAs/GaAs QWs, the measured interband transition energy of GaNAs/GaAs QWs can be well fitted to the theoretical calculations if a type-II band lineup is assumed. (C) 2001 Elsevier Science B.V. All rights reserved.

Competition between band gap and yellow luminescence in undoped GaN grown by MOVPE on sapphire substrate

Undoped GaN epilayer on c-face (0 0 0 1) sapphire substrate has been grown by metalorganic vapor-phase epitaxy (MOVPE) in a horizontal-type low-pressure two-channel reactor. Photoluminescence (PL) as a function of temperature and excitation intensity have been systematically studied, and the competition between near band gap ultraviolet (UV) and defect-related yellow luminescence (YL) has been extensively investigated, It is revealed that the ratio of the UV-to-YL peak intensities depends strongly on the excitation intensity and the measurement temperature. The obtained results have been analyzed in comparison with the theoretical predications based on a bimolecular model. (C) 2001 Elsevier Science B.V. All rights reserved.

Quantum-confined Stark effects of InAs/GaAs self-assembled quantum dot

Quantum-confined Stark effects in InAs/GaAs self-assembled quantum dots are investigated theoretically in the framework of effective-mass envelope function theory. The electron and hole energy levels and optical transition energies are calculated in the presence of perpendicular and parallel electric field. In our calculation, the effect of finite offset, valence band mixing, and strain are all taken into account. The results show that the perpendicular electric field weakly affects the electron ground state and hole energy levels. The energy levels are affected strongly by the parallel electric field. For the electron, the energy difference between the ground state and the first excited state decreases as electric field increases. The optical transition energies have clear redshifts in electric field. The theoretical results agree well with the available experimental data. Our calculated results are useful for the application of quantum dots to photoelectric devices. (C) 2000 American Institute of Physics. [S0021-8979(00)11001-7].

Energy band and acceptor binding energy of GaN and AlxGa1-xN

The hole effective-mass Hamiltonian for the semiconductors of wurtzite structure is established, and the effective-mass parameters of GaN and AlxGa1-xN are given. Besides the asymmetry in the z and x, y directions, the linear term of the momentum operator in the Hamiltonian is essential in determining the valence band structure, which is different from that of the zinc-blende structure. The binding energies of acceptor states are calculated by solving strictly the effective-mass equations. The binding energies of donor and acceptor for wurtzite GaN are 20 and 131, 97 meV, respectively, which are inconsistent with the recent experimental results. It is proposed that there are two kinds of acceptors in wurtzite GaN. One kind is the general acceptor such as C, substituting N, which satisfies the effective-mass theory, and the other includes Mg, Zn, Cd etc., the binding energy of which deviates from that given by the effective-mass theory. Experimentally, wurtzite GaN was grown by the MBE method, and the PL spectra were measured. Three main peaks are assigned to the DA transitions from the two kinds of acceptor. Some of the transitions were identified as coming from the cubic phase of GaN, which appears randomly within the predominantly hexagonal material. The binding energy of acceptor in ALN is about 239, 158 meV, that in AlxGa1-xN alloys (x approximate to 0.2) is 147, 111 meV, close to that in GaN. (C) 2000 Published by Elsevier Science S.A. All rights reserved.

Strain effect on the band structure of InAs/GaAs quantum dots

The strain effect on the band structure of InAs/GaAs quantum dots has been investigated. 1 mu m thick InGaAs cap layer was added onto the InAs quantum dot layer to modify the strain in the quantum dots. The exciton energies of InAs quantum dots before and after the relaxation of the cap layer were determined by photoluminescence. When the epilayer was lifted off from the substrate by etching away the sacrifice layer (AlAs) by HF solution, the energy of exciton in the quantum dots decreases due to band gap narrowing resulted from the strain relaxation. This method can be used to obtain much longer emission wavelength from InAs quantum dots.