Calculation of point defects in rutile TiO 2 by the screened-exchange hybrid functional

The formation energies of the oxygen vacancy and titanium interstitial in rutile TiO 2 were calculated by the screened-exchange (sX) hybrid density functional method, which gives a band gap of 3.1 eV, close to the experimental value. The oxygen vacancy gives rise to a gap state lying 0.7 eV below the conduction band edge, whose charge density is localized around the two of three Ti atoms next to the vacancy. The Ti interstitial (Ti int) generates four defect states in the gap, whose unpaired electrons lie on the interstitial and the adjacent Ti 3d orbitals. The formation energy for the neutral oxygen vacancy is 1.9 eV for the O-poor chemical potential. The neutral Ti interstitial has a lower formation energy than the O vacancy under O-poor conditions. This indicates that both the O vacancy and Ti int are relevant for oxygen deficiency in rutile TiO 2 but the O vacancy will dominate under O-rich conditions. This resolves questions about defect localization and defect predominance in the literature. © 2012 American Physical Society.

Light induced instability mechanism in amorphous InGaZn oxide semiconductors

A model of the negative bias illumination stress instability in InGaZn oxide is presented, based on the photo-excitation of electrons from oxygen interstitials. The O interstitials are present to compensate hydrogen donors. The O interstitials are found to spontaneously form in O-rich conditions for Fermi energies at the conduction band edge, much more easily that in related oxides. The excited electrons give rise to a persistent photoconductivity due to an energy barrier to recombination. The formation energy of the O interstitials varies with their separation from the H donors, which leads to a voltage stress dependence on the compensation. © 2014 AIP Publishing LLC.

First-principles study on the structural and electronic properties of ultrathin ZnO nanofilms

First-principles calculations; ZnO nanofilms; Electronic properties; Quantum effects； NANOBELTS; NANORINGS; WURTZITE; ENERGY Abstract: Using first-principles density-functional calculations, we have studied the structural and electronic properties Of Ultrathin ZnO {0001} nanofilms. The structural parameters, the charge densities, band structures and density of states have been investigated. The results show that there are remarkable charge transfers from Zn to O atoms in the ZOO nanofilms. All the ZOO nanofilms exhibit direct wide band gaps compared with bulk counterpart, and the gap decreases with increased thickness of the nanofilms. The decreased band gap is associated with the weaker ionic bonding within layers and the less localization of electrons in thicker films. A staircase-like density of states occurs at the bottom of conduction band, indicating the two-dimensional quantum effects in ZnO nanofilms.

Theoretical gain of strained GeSn0.02/Ge1-x-y ' SixSny ' quantum well laser

Using effective-mass Hamiltonian model of semiconductors quantum well structures, we investigate the electronic structures of the Gamma-conduction and L-conduction subbands of GeSn/GeSiSn strained quantum well structure with an arbitrary composition. Our theoretical model suggests that the band structure could be widely modified to be type I, negative-gap or indirect-gap type II quantum well by changing the mole fraction of alpha-Sn and Si in the well and barrier layers, respectively. The optical gain spectrum in the type I quantum well system is calculated, taking into account the electrons leakage from the Gamma-valley to L-valley of the conduction band. We found that by increasing the mole fraction of alpha-Sn in the barrier layer and not in the well layer, an increase in the tensile strain effect can significantly enhance the transition probability, and a decrease in Si composition in the barrier layer, which lowers the band edge of Gamma-conduction subbands, also comes to a larger optical gain.

Band alignment of InN/GaAs heterojunction determined by x-ray photoelectron spectroscopy

The valence band offset (VBO) of the InN/GaAs heterojunction is directly determined by x-ray photoelectron spectroscopy to be 0.94 +/- 0.23 eV. The conduction band offset is deduced from the known VBO value to be 1.66 +/- 0.23 eV, and a type-II band alignment forms at the InN/GaAs heterojunction. (C) 2008 American Institute of Physics.

Valence band offset of MgO/4H-SiC heterojunction measured by x-ray photoelectron spectroscopy

The valence band offset (VBO) of MgO (111)/4H-SiC heterojunction has been directly measured by x-ray photoelectron spectroscopy. The VBO is determined to be 3.65 +/- 0.23 eV and the conduction band offset is deduced to be 0.92 +/- 0.23 eV, indicating that the heterojunction has a type- I band alignment. The accurate determination of the valence and conduction band offsets is important for the applications of MgO/SiC optoelectronic devices. (C) 2008 American Institute of Physics.

The influence of 1 nm AlN interlayer on properties of the Al0.3Ga0.7N/AlN/GaN HEMT structure

The sheet carrier concentrations, conduction band profiles and amount of free carriers in the barriers have been determined by solving coupled Schrodinger and Poisson equation self-consistently for coherently grown Al0.3Ga0.7N/GaN and Al0.3Ga0.7N/AlN/GaN structures on thick GaN. The Al0.3Ga0.7N/GaN heterojunction structures with and without 1 nm AlN interlayer have been grown by MOCVD on sapphire substrate, the physical properties for these two structures have been investigated by various instruments such as Hall measurement and X-ray diffraction. By comparison of the theoretical and experimental results, we demonstrate that the sheet carrier concentration and the electrons mobility would be improved by the introduction of an AlN interlayer for Al0.3Ga0.7N/GaN structure. Mechanisms for the increasing of the sheet carrier concentration and the electrons mobility will be discussed in this paper. (C) 2007 Elsevier Ltd. All rights reserved.

Valence band offset of ZnO/4H-SiC heterojunction measured by x-ray photoelectron spectroscopy

The valence band offset (VBO) of the wurtzite ZnO/4H-SiC heterojunction is directly determined to be 1.61 +/- 0.23 eV by x-ray photoelectron spectroscopy. The conduction band offset is deduced to be 1.50 +/- 0.23 eV from the known VBO value, which indicates a type-II band alignment for this heterojunction. The experimental VBO value is confirmed and in good agreement with the calculated value based on the transitive property of heterojunctions between ZnO, SiC, and GaN. (C) 2008 American Institute of Physics.

Magnetic coupling properties of mn-doped ZnO nanowires: First-principles calculations

Based on the density functional theory, we study the magnetic coupling properties of Mn-doped ZnO nanowires. For the nanowires with passivated surfaces, the antiferromagnetic state is found and the Mn atoms have a clustering tendency. When the distance between two Mn atoms is large, the system energetically favors the paramagnetic or spin-glass state. For the nanowires with unpassivated surfaces, the ferromagnetic (FM) coupling states appear between the two nearest Mn atoms, and the zinc vacancies can further stabilize the FM states between them. The electrons with enough concentration possibly mediate the FM coupling due to the negative exchange splitting of conduction band minimum induced by the s-d coupling, which could be useful in nanomaterial design for spintronics. (C) 2008 American Institute of Physics.

Valence band offset of MgO/InN heterojunction measured by x-ray photoelectron spectroscopy

MgO may be a promising gate dielectric and surface passivation film for InN based devices and the valence band offset of MgO/InN heterojunction has been measured by x-ray photoelectron spectroscopy. The valence band offset is determined to be 1.59 +/- 0.23 eV. Given the experimental band gap of 7.83 for the MgO, a type-I heterojunction with a conduction band offset of 5.54 +/- 0.23 eV is found. The accurate determination of the valence and conduction band offsets is important for use of MgO/InN electronic devices. (c) 2008 American Institute of Physics.

Valence band offset of ZnO/GaAs heterojunction measured by x-ray photoelectron spectroscopy

X-ray photoelectron spectroscopy has been used to measure the valence band offset at the ZnO/GaAs heterojunction interface. The valence band offset is determined to be 2.39 +/- 0.23 eV. As a consequence, a type-II heterojunction with a conduction band offset of -0.44 +/- 0.23 eV is found. The directly obtained value is in good agreement with the result of theoretical calculations based on the interface-induced gap states and the chemical electronegativity theory. (c) 2008 American Institute of Physics.

Energy band alignment of SiO2/ZnO interface determined by x-ray photoelectron spectroscopy

Thin SiO2 interlayer is the key to improving the electroluminescence characteristics of light emitting diodes based on ZnO heterojunctions, but little is known of the band offsets of SiO2/ZnO. In this letter, energy band alignment of SiO2/ZnO interface was determined by x-ray photoelectron spectroscopy. The valence band offset Delta E-V of SiO2/ZnO interface is determined to be 0.93 +/- 0.15 eV. According to the relationship between the conduction band offset Delta E-C and the valence band offset Delta E-V Delta E-C=E-g(SiO2)-E-g(ZnO)-Delta E-V, and taking the room-temperature band-gaps of 9.0 and 3.37 eV for SiO2 and ZnO, respectively, a type-I band-energy alignment of SiO2/ZnO interface with a conduction band offset of 4.70 +/- 0.15 eV is found. The accurate determination of energy band alignment of SiO2/ZnO is helpful for designing of SiO2/ZnO hybrid devices and is also important for understanding their carrier transport properties. (C) 2009 American Institute of Physics. [DOI 10.1063/1.3204028]

Electronic structure and optical gain saturation of InAs1-xNx/GaAs quantum dots

The electronic band structures and optical gains of InAs1-xNx/GaAs pyramid quantum dots (QDs) are calculated using the ten-band k . p model and the valence force field method. The optical gains are calculated using the zero-dimensional optical gain formula with taking into consideration of both homogeneous and inhomogeneous broadenings due to the size fluctuation of quantum dots which follows a normal distribution. With the variation of QD sizes and nitrogen composition, it can be shown that the nitrogen composition and the strains can significantly affect the energy levels especially the conduction band which has repulsion interaction with nitrogen resonant state due to the band anticrossing interaction. It facilitates to achieve emission of longer wavelength (1.33 or 1.55 mu m) lasers for optical fiber communication system. For QD with higher nitrogen composition, it has longer emission wavelength and less detrimental effect of higher excited state transition, but nitrogen composition can affect the maximum gain depending on the factors of transition matrix element and the Fermi-Dirac distributions for electrons in the conduction bands and holes in the valence bands respectively. For larger QD, its maximum optical gain is greater at lower carrier density, but it is slowly surpassed by smaller QD as carrier concentration increases. Larger QD can reach its saturation gain faster, but this saturation gain is smaller than that of smaller QD. So the trade-off between longer wavelength, maximum optical, saturation gain, and differential gain must be considered to select the appropriate QD size according to the specific application requirement. (C) 2009 American Institute of Physics. [DOI 10.1063/1.3143025]

Determination of wurtzite InN/cubic In2O3 heterojunction band offset by x-ray photoelectron spectroscopy

In2O3 is a promising partner of InN to form InN/In2O3 heterosystems. The valence band offset (VBO) of wurtzite InN/cubic In2O3 heterojunction is determined by x-ray photoemission spectroscopy. The valence band of In2O3 is found to be 1.47 +/- 0.11 eV below that of InN, and a type-I heterojunction with a conduction band offset (CBO) of 0.49-0.99 eV is found. The accurate determination of the VBO and CBO is important for use of InN/In2O3 based electronic devices.

Ordered Zinc Antimonate Nanoisland Attachment and Morphology Control of ZnO Nanobelts by Sb Doping

Hierarchical heterostructures of zinc antimonate nanoislands on ZnO nanobelts were prepared by simple annealing of the polymeric precursor. Sb can promote the growth of ZnO nanobelts along the [552] direction because of the segregation of Sb dopants on the +(001) and (110) surfaces of ZnO nanobelts. Furthermore, the ordered nanoislands of toothlike ZnSb2O6 along the [001](ZnO) direction and rodlike Zn7Sb2O12 along the [110](ZnO) direction can be formed because of the match relation of the lattice and polar charges between ZnO and zinc antimonate. The incorporation of Sb in a ZnO lattice induces composition fluctuation, and the growth of zinc antimonate nanoislands on nanobelt sides induces interface fluctuation, resulting in dominance of the bound exciton transition in the room temperature near-band-edge (NBE) emission at relatively low excitation intensity. At high excitation intensity, however, Auger recombination makes photogenerated electrons release phonon and relax from the conduction band to the trap states, causing the NBE emission to gradually saturate and redshift with increasing excitation intensity. The green emission more reasonably originates from the recombination of electrons in shallow traps with doubly charged V-O** oxygen vacancies. Because a V-O** center can trap a photoactivated electron and change to a singly charged oxygen vacancy V-O* state, its emission intensity exhibits a maximum with increasing excitation intensity.