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.

Thin film coil design considerations for wireless power transfer in flat panel display

Wireless power transfer is experimentally demonstrated by transmission between an AC power transmitter and receiver, both realised using thin film technology. The transmitter and receiver thin film coils are chosen to be identical in order to promote resonant coupling. Planar spiral coils are used because of the ease of fabrication and to reduce the metal layer thickness. The energy transfer efficiency as a function of transfer distance is analysed along with a comparison between the theoretical and the experimental results. © 2012 Materials Research Society.

The dynamic effect of a piled-foundation building on an incident vibration field from an underground railway tunnel

This paper presents a three-dimensional comprehensive model for the calculation of vibration in a building based on pile-foundation due to moving trains in a nearby underground tunnel. The model calculates the Power Spectral Density (PSD) of the building's responses due to trains moving on floating-slab tracks with random roughness. The tunnel and its surrounding soil are modelled as a cylindrical shell embedded in half-space using the well-known PiP model. The building and its piles are modelled as a 2D frame using the dynamic stiffness matrix. Coupling between the foundation and the ground is performed using the theory of joining subsystems in the frequency domain. The latter requires calculations of transfer functions of a half-space model. A convenient choice based on the thin-layer method is selected in this work for the calculations of responses in a half-space due to circular strip loadings. The coupling considers the influence of the building's dynamics on the incident wave field from the tunnel, but ignores any reflections of building's waves from the tunnel. The derivation made in the paper shows that the incident vibration field at the building's foundation gets modified by a term reflecting the coupling and the dynamics of the building and its foundation. The comparisons presented in the paper show that the dynamics of the building and its foundation significantly change the incident vibration field from the tunnel and they can lead to loss of accuracy of predictions if not considered in the calculation.

The forming of variable cross-section I-beams by hot rolling

A process is presented for the forming of variable cross-section I-beams by hot rolling. Optimized I-beams with variable cross-section offer a significant weight advantage over prismatic beams. By tailoring the cross-section to the bending moment experienced within the beam, around 30% of the material can be saved compared to a standard section. Production of such beams by hot rolling would be advantageous, as It combines high volume capacity with high material yields. Through controlled variation of the roll gap during multiple passes, beams with a variable cross-section have been created using shaped rolls similar to those used for conventional I-beam rolling. The process was tested experimentally on a small scale rolling mill, using plasticine as the modelling material. These results were then compared to finite element simulations of individual stages of the process conducted using Abaqus/Standard. Results here show that the process can successfully form a beam with a variable depth web. The main failure modes of the process, and the limitations on the achievable variations In geometry are also presented. Finally, the question of whether or not optimal beam geometries can be created by this process Is discussed. © 2011 Wiley-VCH Verlag GmbH & Co. KGaA. Weinheim.

Excitation energy dependent raman signatures of ABA- and ABC-stacked few-layer graphene

The dependence of the Raman spectrum on the excitation energy has been investigated for ABA-and ABC- stacked few-layer graphene in order to establish the fingerprint of the stacking order and the number of layers, which affect the transport and optical properties of few-layer graphene. Five different excitation sources with energies of 1.96, 2.33, 2.41, 2.54 and 2.81â €...eV were used. The position and the line shape of the Raman 2D, G*, N, M, and other combination modes show dependence on the excitation energy as well as the stacking order and the thickness. One can unambiguously determine the stacking order and the thickness by comparing the 2D band spectra measured with 2 different excitation energies or by carefully comparing weaker combination Raman modes such as N, M, or LOLA modes. The criteria for unambiguous determination of the stacking order and the number of layers up to 5 layers are established.

A thermalization energy analysis of the threshold voltage shift in amorphous indium gallium zinc oxide thin film transistors under simultaneous negative gate bias and illumination

It has been previously observed that thin film transistors (TFTs) utilizing an amorphous indium gallium zinc oxide (a-IGZO) semiconducting channel suffer from a threshold voltage shift when subjected to a negative gate bias and light illumination simultaneously. In this work, a thermalization energy analysis has been applied to previously published data on negative bias under illumination stress (NBIS) in a-IGZO TFTs. A barrier to defect conversion of 0.65-0.75 eV is extracted, which is consistent with reported energies of oxygen vacancy migration. The attempt-to-escape frequency is extracted to be 10 6-107 s-1, which suggests a weak localization of carriers in band tail states over a 20-40 nm distance. Models for the NBIS mechanism based on charge trapping are reviewed and a defect pool model is proposed in which two distinct distributions of defect states exist in the a-IGZO band gap: these are associated with states that are formed as neutrally charged and 2+ charged oxygen vacancies at the time of film formation. In this model, threshold voltage shift is not due to a defect creation process, but to a change in the energy distribution of states in the band gap upon defect migration as this allows a state formed as a neutrally charged vacancy to be converted into one formed as a 2+ charged vacancy and vice versa. Carrier localization close to the defect migration site is necessary for the conversion process to take place, and such defect migration sites are associated with conduction and valence band tail states. Under negative gate bias stressing, the conduction band tail is depleted of carriers, but the bias is insufficient to accumulate holes in the valence band tail states, and so no threshold voltage shift results. It is only under illumination that the quasi Fermi level for holes is sufficiently lowered to allow occupation of valence band tail states. The resulting charge localization then allows a negative threshold voltage shift, but only under conditions of simultaneous negative gate bias and illumination, as observed experimentally as the NBIS effect. © 2014 AIP Publishing LLC.

The reproductive strategies of an endemic Tibetan fish, Gymnocypris selincuoensis

The reproductive traits of Gymnocypris selincuoensis from Selincuo Lake and its tributaries were investigated in 1997 and 1998. The youngest mature male was age 7 with a standard length (SL) of 172.0 mm, and the youngest mature female was age 8 with a SL of 194.0 mm. The L(50)s Of SL and age at first maturity were respectively 250.32 mm and age 9 for males and 224.71 mm and age 8 for females. The gonadosomatic index (GSI) significantly changed with seasons for mature individuals but not for immature individuals. GSIs of mature females at stages IV and V of ovary development increased with SL and reached a maximum value at the SL range from 370 mm to 390 mm; the GSIs of mature males were negatively correlated with SL. The breeding season lasted from early April to early August. Egg size did not significantly change with SL but increased with the delay of spawning. The individual absolute fecundity varied from 1,341 to 28,002 eggs (mean 12,607+/-7,349), and the individual relative fecundity varied from 6.4 to 42.0 eggs.g(-1) (mean 25.5+/-9.7). The individual fecundity increased with total body weight; it also increased with SL for those of SL less than 370 mm. There was a rest of spawning for mature individuals.

Structural and optical properties of Al1-xInxN epilayers on GaN template grown by metalorganic chemical vapor deposition

This paper reports that Al1-xInxN epilayers were grown on GaN template by metalorganic chemical vapor deposition with an In content of 7%-20%. X-ray diffraction results indicate that all these Al1-xInxN epilayers have a relatively low density of threading dislocations. Rutherford backscattering/channeling measurements provide the exact compositional information and show that a gradual variation in composition of the Al1-xInxN epilayer happens along the growth direction. The experimental results of optical reflection clearly show the bandgap energies of Al1-xInxN epilayers. A bowing parameter of 6.5 eV is obtained from the compositional dependence of the energy gap. The cathodoluminescence peak energy of the Al1-xInxN epilayer is much lower than its bandgap, indicating a relatively large Stokes shift in the Al1-xInxN sample.

The formation and electronic structures of 3d transition-metal atoms doped in silicon nanowires

Using first-principles methods, we systematically study the mechanism of defect formation and electronic structures for 3d transition-metal impurities (V, Cr, Mn, Fe, and Co) doped in silicon nanowires. We find that the formation energies of 3d transition-metal impurities with electrons or holes at the defect levels always increase as the diameters of silicon nanowires decrease, which suggests that self-purification, i.e., the difficulty of doping in silicon nanowires, should be an intrinsic effect. The calculated results show that the defect formation energies of Mn and Fe impurities are lower than those of V, Cr, and Co impurities in silicon nanowires. It indicates that Mn and Fe can easily occupy substitutional site in the interior of silicon nanowires. Moreover, they have larger localized moments, which means that they are good candidates for Si-based dilute magnetic semiconductor nanowires. The doping of Mn and Fe atom in silicon nanowires introduces a pair of energy levels with t(2) symmetry. One of which is dominated by 3d electrons of Mn or Fe, and the other by neighboring dangling bonds of Si vacancies. In addition, a set of nonbonding states localized on the transition-metal atom with e symmetry is also introduced. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.3000445]

First-principles study of transition metal impurities in Si

By using ab initio electronic structure calculations within density functional theory, we study the structural, electronic, and magnetic properties of Si doped with a transition metal impurity. We consider the transition metals of the 3d series V, Cr, Mn, Fe, Co, and Ni. To get insight into the level filling mechanism and the magnetization saturation, we first investigate the transition metal-Si alloys in the zinc-blende structure. Next, we investigate the doping of bulk Si with a transition metal atom, in which it occupies the substitutional site, the interstitial site with tetrahedral symmetry, and the interstitial site with hexagonal symmetry. It is found that all of these transition metal impurities prefer an interstitial position in Si. Furthermore, we show that it is possible to interpret the electronic and magnetic properties by using a simple level filling picture and a comparison is made to Ge doped with the same transition metal atoms. In order to get insight into the effect of a strained environment, we calculate the formation energy as a function of an applied homogeneous pressure and we show that an applied pressure can stabilize the substitutional position of transition metal impurities in Si. Finally, the energies of the ferromagnetic states are compared to those of the antiferromagnetic states. It is shown that the interstitial site of the Mn dopant helps us to stabilize the nearest neighbor substitutional site to realize the ferromagnetic state. For doping of Si with Cr, a ferrimagnetic behavior is predicted.

Origin of the doping bottleneck in semiconductor quantum dots: A first-principles study

Doping difficulty in semiconductor nanocrystals has been observed and its origin is currently under debate. It is not clear whether this phenomenon is energetic or depends on the growth kinetics. Using first-principles method, we show that the transition energies and defect formation energies of the donor and acceptor defects always increase as the quantum dot sizes decrease. However, for isovalent impurities, the changes of the defect formation energies are rather small. The origin of the calculated trends is explained using simple band-energy-level models.

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.

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.

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.

Polarized photoluminescence and temperature-dependent - Photoluminescence study of InAs quantum wires on InP(001)

InAs quantum wires (QWRs) have been fabricated on the InP(001), which has been evidenced by TEM and polarized photoluminescence measurements (PPL). The monlayer-splitting peaks (MSPs) in the PL spectrum of InAs QWRs can be clearly observed at low temperature measurements. Supposing a peak-shift of MSP identical to that of bulk material, we obtain the thermal activation energies of up to 5 MSPs. The smaller thermal activation energies for the MSPs of higher energy lead to the fast red-shift of PL peak as a whole.