| 1. |
- Iwata, H.P., et al.
(author)
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Effective masses of two-dimensional electron gases around cubic inclusions in hexagonal silicon carbide
- 2003
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X .- 0163-1829. ; 68:24, s. 245309-1
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Journal article (peer-reviewed)abstract
- The main purpose of this article is to determine the two-dimensional effective mass tensors of electrons confined in thin 3C wells in hexagonal SiC, which is a first step in the understanding of in-plane electron motion in the novel quantum structures. We have performed ab initio band structure calculations, based on the density functional theory in the local density approximation, for single and multiple stacking faults leading to thin 3C-like regions in 4H- and 6H-SiC and deduced electron effective masses for two-dimensional electron gases around the cubic inclusions. We have found that electrons confined in the thin 3C-like layers have clearly heavier effective masses than in the perfect bulk 3C-SiC single crystal.
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| 2. |
- Adey, J., et al.
(author)
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Degradation of boron-doped Czochralski-grown silicon solar cells
- 2004
-
In: Physical Review Letters. - 0031-9007 .- 1079-7114. ; 93:5, s. 055504-1
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Journal article (peer-reviewed)abstract
- The formation mechanism and properties of the boron-oxygen center responsible for the degradation of Czochralski-grown Si(B) solar cells during operation is investigated using density functional calculations. We find that boron traps an oxygen dimer to form a bistable defect with a donor level in the upper half of the band gap. The activation energy for its dissociation is found to be 1.2 eV. The formation of the defect from mobile oxygen dimers, which are shown to migrate by a Bourgoin mechanism under minority carrier injection, has a calculated activation energy of 0.3 eV. These energies and the dependence of the generation rate of the recombination center on boron concentration are in good agreement with observations.
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| 3. |
- Adey, J., et al.
(author)
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Theory of boron-vacancy complexes in silicon
- 2005
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 71:16, s. 165211-
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Journal article (peer-reviewed)abstract
- The substitutional boron-vacancy BsV complex in silicon is investigated using the local density functional theory. These theoretical results give an explanation of the experimentally reported, well established metastability of the boron-related defect observed in p-type silicon irradiated at low temperature and of the two hole transitions that are observed to be associated with one of the configurations of the metastable defect. BsV is found to have several stable configurations, depending on charge state. In the positive charge state the second nearest neighbor configuration with C1 symmetry is almost degenerate with the second nearest neighbor configuration that has C1h symmetry since the bond reconstruction is weakened by the removal of electrons from the center. A third nearest neighbor configuration of BsV has the lowest energy in the negative charge state. An assignment of the three energy levels associated with BsV is made. The experimentally observed Ev+0.31 eV and Ev+0.37 eV levels are related to the donor levels of second nearest neighbor BsV with C1 and C1h symmetry respectively. The observed Ev+0.11 eV level is assigned to the vertical donor level of the third nearest neighbor configuration. The boron-divacancy complex BsV2 is also studied and is found to be stable with a binding energy between V2 and Bs of around 0.2 eV. Its energy levels lie close to those of the V2. However, the defect is likely to be an important defect only in heavily doped material.
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| 4. |
- Adjizian, J.J., et al.
(author)
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DFT study of the chemistry of sulfur in graphite, including interactions with defects, edges and folds
- 2013
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In: Carbon. - : Elsevier BV. - 0008-6223 .- 1873-3891. ; 62, s. 256-262
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Journal article (peer-reviewed)abstract
- Sulfur has several roles, desirable and undesirable, in graphitization. We perform density functional theory calculations within the local density approximation to define the structures and energetics of sulphur in graphite, including its interactions with point defects and edges, in order to understand its role in the later stages of graphitization. We find sulphur does not cross-link layers, except where there are defects. It reacts very strongly with vacancies in neighbouring layers to form a six coordinate split vacancy structure, analogous to that found in diamond. It is also highly stable at basal edge sites, where, as might be expected, the size and valency of sulfur can be easily accommodated. This suggests a role for sulphur in stabilizing graphene edges, and following from this, we show that sulfur dimers can open, i.e. unzip, folds in graphite rapidly and exothermically.
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| 5. |
- Al-Hamadandy, Raied, et al.
(author)
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Oxygen vacancy migration in compressively strained SrTiO3
- 2013
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In: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 113:2
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Journal article (peer-reviewed)abstract
- The intrinsic properties of strontium titanate render it promising in applications such as gate dielectrics and capacitors. However, there is growing evidence that oxygen vacancies significantly impact upon its use, with the diffusion and deep donor level of the oxygen vacancy leading to electrical leakage. Where grown epitaxially on a lattice mismatched substrate, SrTiO 3 undergoes bi-axial strain, altering its crystal structure and electronic properties. In this paper, we present the results of first-principles simulations to evaluate the impact of strain in a (001) plane upon the migration of oxygen vacancies. We show that in the range of strains consistent with common substrate materials, diffusion energies in different directions are significantly affected, and for high values of strain may be altered by as much as a factor of two. The resulting diffusion anisotropy is expected to impact upon the rate at which oxygen vacancies are injected into the films under bias, a critical factor in the leakage and resistive switching seen in this material
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| 6. |
- Al-Hamadany, R., et al.
(author)
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Impact of tensile strain on the oxygen vacancy migration in SrTiO3 : Density functional theory calculations
- 2013
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In: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 113:22
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Journal article (peer-reviewed)abstract
- Strontium titanate is a promising dielectric material for device applications including capacitors and gate dielectrics. However, oxygen vacancies, which are inevitable donor defects mobile under bias at room temperature, lead to undesirable leakage current in SrTiO3 thin films. Epitaxially grown SrTiO3 on lattice mismatched substrates leads to strained SrTiO3, inducing structural phase transitions from a cubosymmetric non-ferroelectric geometry to tetragonal and orthorhombic structures, depending upon the sign of the strain. In this study, density functional calculations have been performed to determine the impact of isotropic biaxial tensile strain in a (001) plane upon the phase of SrTiO3 and the activation energy for the migration of oxygen vacancies in such strained SrTiO3. The phase transition of the host material yields anisotropy in oxygen vacancy diffusion for diffusion within and between planes parallel to the strain. We found a general reduction in the barrier for diffusion within and normal to the plane of tensile strain. The inter-plane diffusion barrier reduces up to 25% at high values of strain. The variation in the barrier corresponding to in-plane diffusion is smaller in comparison to inter-plane diffusion. Finally, we reflect upon how the interplay between lattice strain with native defects plays a crucial role in the conduction mechanism of thin film, strained SrTiO3
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| 7. |
- Andersen, O., et al.
(author)
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Electrical activity of carbon-hydrogen centers in Si
- 2002
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 66:23, s. 235205-1
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Journal article (peer-reviewed)abstract
- The electrical activity of Cs-H defects in Si has been investigated in a combined modeling and experimental study. High-resolution Laplace capacitance spectroscopy with the uniaxial stress technique has been used to measure the stress-energy tensor and the results are compared with theoretical modeling. At low temperatures, implanted H is trapped as a negative-U center with a donor level in the upper half of the gap. However, at higher temperatures, H migrates closer to the carbon impurity and the donor level falls, crossing the gap. At the same time, an acceptor level is introduced into the upper gap making the defect a positive-U center.
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| 8. |
- Andersen, O., et al.
(author)
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Piezospectroscopic analysis of the hydrogen-carbon complexes in silicon
- 2001
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In: Physica. B, Condensed matter. - 0921-4526 .- 1873-2135. ; 308, s. 139-142
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Journal article (peer-reviewed)abstract
- We have observed the donor (Ec-0.22 eV) and acceptor (Ec-0.16 eV) levels related to hydrogen-carbon complexes in silicon. The donor level is only detected at low temperatures after proton implantation. This hydrogen-carbon complex irreversibly reconfigures at temperatures above 225 K to a configuration characterized by the acceptor level, which is stable up to room temperature. The same acceptor level is also observed after atomic hydrogen diffusion. We have used Laplace transform deep level transient spectroscopy (DLTS) to show the influence of uniaxial stress on the electron emission process and the effect of the stress-induced alignment for the acceptor state. The pattern of the Laplace DLTS peak splittings indicate a trigonal symmetry of the defect. First principles calculations were carried out on the hydrogen-carbon defects with a view of determining their electrical levels and stress response for comparison with the experimental results.
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| 9. |
- Ashwin, M.J., et al.
(author)
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The bonding of CAs acceptors in InxGa1-xAs grown by chemical beam epitaxy using carbon tetrabromide as the source of carbon
- 1996
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In: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 80:12, s. 6754-6760
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Journal article (peer-reviewed)abstract
- InxGa1-xAs layers (0≤x≤0.37) doped with carbon (>1020 cm-3) were grown on semi-insulating GaAs substrates by chemical beam epitaxy using carbon tetrabromide (CBr4) as the dopant source. Hall measurements imply that all of the carbon was present as CAs for values x up to 0.15. The C acceptors were passivated by exposing samples to a radio frequency hydrogen plasma for periods of up to 6 h. The nearest-neighbor bonding configurations of CAs were investigated by studying the nondegenerate antisymmetric hydrogen stretch mode (A-1 symmetry) and the symmetric XH mode (A+1 symmetry) of the H-CAs pairs using IR absorption and Raman scattering, respectively. Observed modes at 2635 and 450 cm-1 had been assigned to passivated Ga4CAs clusters. New modes at 2550 and 430 cm-1 increased in strength with increasing values of x and are assigned to passivated InGa3CAs clusters. These results were compared with ab initio local density functional theory. Modes due to AlInGaCAs clusters were detected in samples containing grown in Al and In. These results demonstrate that for InGaAs, CBr4 is an efficient C doping source since both In-CAs bonds as well as Ga-CAs bonds are formed, whereas there is no evidence for the formation of In-CAs bonds in samples doped with C derived from trimethylgallium or solid sources
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| 10. |
- Atumi, M.K., et al.
(author)
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Hyperfine interaction of H-divacancy in diamond
- 2020
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In: Results in Physics. - : Elsevier. - 2211-3797. ; 16
-
Journal article (peer-reviewed)abstract
- We present a first principles density functional theory study of microscopic properties of hydrogen defect centres in diamond. Several configurations, involving interstitial hydrogen impurities, have been considered either forming with other defects, such as hydrogen defects and vacancies. The atomic structures, and hyperfine parameters of hydrogen result compared with the experimental data on electrically active centres in synthetic diamond. Based on Local density functional theory our calculations are in excellent agreement with one interpretation of electron paramagnetic resonance of hydrogen in diamond.
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