Electron spin resonance signature of the oxygen vacancy in HfO 2

The oxygen vacancy has been inferred to be the critical defect in HfO 2, responsible for charge trapping, gate threshold voltage instability, and Fermi level pinning for high work function gates, but it has never been conclusively identified. Here, the electron spin resonance g tensor parameters of the oxygen vacancy are calculated, using methods that do not over-estimate the delocalization of the defect wave function, to be g xx = 1.918, g yy = 1.926, g zz = 1.944, and are consistent with an observed spectrum. The defect undergoes a symmetry lowering polaron distortion to be localized mainly on a single adjacent Hf ion. © 2012 American Institute of Physics.

Oxygen vacancy defects in Ta2O5 showing long-range atomic re-arrangements

The structure, formation energy, and energy levels of the various oxygen vacancies in Ta2O5 have been calculated using the λ phase model. The intra-layer vacancies give rise to unusual, long-range bonding rearrangements, which are different for each defect charge state. The 2-fold coordinated intra-layer vacancy is the lowest cost vacancy and forms a deep level 1.5 eV below the conduction band edge. The 3-fold intra-layer vacancy and the 2-fold inter-layer vacancy are higher cost defects, and form shallower levels. The unusual bonding rearrangements lead to low oxygen migration barriers, which are useful for resistive random access memory applications. © 2014 AIP Publishing LLC.

Persistent photoconductivity in Hf-In-Zn-O thin film transistors

Passivated Hf-In-Zn-O (HIZO) thin film transistors suffer from a negative threshold voltage shift under visible light stress due to persistent photoconductivity (PPC). Ionization of oxygen vacancy sites is identified as the origin of the PPC following observations of its temperature- and wavelength-dependence. This is further corroborated by the photoluminescence spectrum of the HIZO. We also show that the gate voltage can control the decay of PPC in the dark, giving rise to a memory action. © 2010 American Institute of Physics.

TIME RESOLVED REFLECTIVITY MEASUREMENTS APPLIED TO RAPID ISOTHERMAL ANNEALING OF ION IMPLANTED SILICON.

The annealing of ion implantation damage in silicon by rapid isothermal heating has been monitored by the time resolved reflectivity (TRR) method. This technique was applied simultaneously at a wavelength of 632. 8nm and also at 1152nm, where the optical absorption coefficient of silicon is less. The two wavelength method simplifies the interpretation of TRR results, extends the measurement depth and allows good resolution of the position of the interface between amorphous and crystalline silicon. The regrowth of amorphous layers in silicon, created by self implantation and implanted with electrically active impurities, was observed. Regrowth in rapid isothermal annealing occurs during the heating up stage of typical thermal cycles. Impurities such as B, P, and As increase the regrowth rate in a manner consistent with a vacancy model for regrowth. The maximum regrowth rate in boron implanted silicon is limited by the solid solubility.

Light-bias induced instability and persistent photoconductivity in In-Zn-O/Ga-In-Zn-O thin film transistors

Stress/recovery measurements demonstrate that even high-performance passivated In-Zn-O/ Ga-In-Zn-O thin film transistors with excellent in-dark stability suffer from light-bias induced threshold voltage shift (ΔV T) and defect density changes. Visible light stress leads to ionisation of oxygen vacancy sites, causing persistent photoconductivity. This makes the material act as though it was n-doped, always causing a negative threshold voltage shift under strong illumination, regardless of the magnitude and polarity of the gate bias.

Gated three-terminal device architecture to eliminate persistent photoconductivity in oxide semiconductor photosensor arrays

The composition of amorphous oxide semiconductors, which are well known for their optical transparency, can be tailored to enhance their absorption and induce photoconductivity for irradiation with green, and shorter wavelength light. In principle, amorphous oxide semiconductor-based thin-film photoconductors could hence be applied as photosensors. However, their photoconductivity persists for hours after illumination has been removed, which severely degrades the response time and the frame rate of oxide-based sensor arrays. We have solved the problem of persistent photoconductivity (PPC) by developing a gated amorphous oxide semiconductor photo thin-film transistor (photo-TFT) that can provide direct control over the position of the Fermi level in the active layer. Applying a short-duration (10 ns) voltage pulse to these devices induces electron accumulation and accelerates their recombination with ionized oxygen vacancy sites, which are thought to cause PPC. We have integrated these photo-TFTs in a transparent active-matrix photosensor array that can be operated at high frame rates and that has potential applications in contact-free interactive displays. © 2012 Macmillan Publishers Limited. All rights reserved.

P-16: Light-bias induced instability and persistent photoconductivity in in-zn-o/ga-in-zn-o thin film transistors

Stress/recovery measurements demonstrate that even highperformance passivated In-Zn-O/ Ga-In-Zn-O thin film transistors with excellent in-dark stability suffer from light-bias induced threshold voltage shift (ΔV T) and defect density changes. Visible light stress leads to ionisation of oxygen vacancy sites, causing persistent photoconductivity. This makes the material act as though it was n-doped, always causing a negative threshold voltage shift under strong illumination, regardless of the magnitude and polarity of the gate bias. © 2011 SID.

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.

Plane-strain discrete dislocation plasticity with climb-assisted glide motion of dislocations

A small-strain two-dimensional discrete dislocation plasticity (DDP) framework is developed wherein dislocation motion is caused by climb-assisted glide. The climb motion of the dislocations is assumed to be governed by a drag-type relation similar to the glide-only motion of dislocations: such a relation is valid when vacancy kinetics is either diffusion limited or sink limited. The DDP framework is employed to predict the effect of dislocation climb on the uniaxial tensile and pure bending response of single crystals. Under uniaxial tensile loading conditions, the ability of dislocations to bypass obstacles by climb results in a reduced dislocation density over a wide range of specimen sizes in the climb-assisted glide case compared to when dislocation motion is only by glide. A consequence is that, at least in a single slip situation, size effects due to dislocation starvation are reduced. By contrast, under pure bending loading conditions, the dislocation density is unaffected by dislocation climb as geometrically necessary dislocations (GNDs) dominate. However, climb enables the dislocations to arrange themselves into lower energy configurations which significantly reduces the predicted bending size effect as well as the amount of reverse plasticity observed during unloading. The results indicate that the intrinsic plasticity material length scale associated with GNDs is strongly affected by thermally activated processes and will be a function of temperature. © 2013 IOP Publishing Ltd.

A hybrid density functional view of native vacancies in gallium nitride.

We investigated the transition energy levels of the vacancy defects in gallium nitride by means of a hybrid density functional theory approach (DFT). We show that, in contrast to predictions from a recent study on the level of purely local DFT, the inclusion of screened exchange stabilizes the triply positive charge state of the nitrogen vacancy for Fermi energies close to the valence band. On the other hand, the defect levels associated with the negative charge states of the nitrogen vacancy hybridize with the conduction band and turn out to be energetically unfavorable, except for high n-doping. For the gallium vacancy, the increased magnetic splitting between up-spin and down-spin bands due to stronger exchange interactions in sX-LDA pushes the defect levels deeper into the band gap and significantly increases the associated charge transition levels. Based on these results, we propose the ϵ(0| - 1) transition level as an alternative candidate for the yellow luminescence in GaN.

Climb-enabled discrete dislocation plasticity

A small strain two-dimensional discrete dislocation plasticity framework coupled to vacancy diffusion is developed wherein the motion of edge dislocations is by a combination of glide and climb. The dislocations are modelled as line defects in a linear elastic medium and the mechanical boundary value problem is solved by the superposition of the infinite medium elastic fields of the dislocations and a complimentary non-singular solution that enforces the boundary conditions. Similarly, the climbing dislocations are modelled as line sources/sinks of vacancies and the vacancy diffusion boundary value problem is also solved by a superposition of the fields of the line sources/sinks in an infinite medium and a complementary non-singular solution that enforces the boundary conditions. The vacancy concentration field along with the stress field provides the climb rate of the dislocations. Other short-range interactions of the dislocations are incorporated via a set of constitutive rules. We first employ this formulation to investigate the climb of a single edge dislocation in an infinite medium and illustrate the existence of diffusion-limited and sink-limited climb regimes. Next, results are presented for the pure bending and uniaxial tension of single crystals oriented for single slip. These calculations show that plasticity size effects are reduced when dislocation climb is permitted. Finally, we contrast predictions of this coupled framework with an ad hoc model in which dislocation climb is modelled by a drag-type relation based on a quasi steady-state solution. © 2013 Elsevier Ltd. All rights reserved.

First principles interatomic potential for tungsten based on Gaussian process regression

An accurate description of atomic interactions, such as that provided by first principles quantum mechanics, is fundamental to realistic prediction of the properties that govern plasticity, fracture or crack propagation in metals. However, the computational complexity associated with modern schemes explicitly based on quantum mechanics limits their applications to systems of a few hundreds of atoms at most. This thesis investigates the application of the Gaussian Approximation Potential (GAP) scheme to atomistic modelling of tungsten - a bcc transition metal which exhibits a brittle-to-ductile transition and whose plasticity behaviour is controlled by the properties of $\frac{1}{2} \langle 111 \rangle$ screw dislocations. We apply Gaussian process regression to interpolate the quantum-mechanical (QM) potential energy surface from a set of points in atomic configuration space. Our training data is based on QM information that is computed directly using density functional theory (DFT). To perform the fitting, we represent atomic environments using a set of rotationally, permutationally and reflection invariant parameters which act as the independent variables in our equations of non-parametric, non-linear regression. We develop a protocol for generating GAP models capable of describing lattice defects in metals by building a series of interatomic potentials for tungsten. We then demonstrate that a GAP potential based on a Smooth Overlap of Atomic Positions (SOAP) covariance function provides a description of the $\frac{1}{2} \langle 111 \rangle$ screw dislocation that is in agreement with the DFT model. We use this potential to simulate the mobility of $\frac{1}{2} \langle 111 \rangle$ screw dislocations by computing the Peierls barrier and model dislocation-vacancy interactions to QM accuracy in a system containing more than 100,000 atoms.