| 1. |
- Carvalho, A., et al.
(författare)
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Intrinsic defect complexes in CdTe and ZnTe
- 2011
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Ingår i: Thin Solid Films. - : Elsevier BV. - 0040-6090 .- 1879-2731. ; 519:21, s. 7468-7471
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Tidskriftsartikel (refereegranskat)abstract
- Radiation defects in CdTe and ZnTe are modeled from first principles. The most important intrinsic defects resulting from cation evaporation or displacement are cation vacancies and tellurium anti-sites, electrically active defects characterized by a low formation energy. The reactions between those two defects are investigated. Since cation vacancy clusters of less than four vacancies are not stable, it is argued that cation vacancy aggregation is not a dominant process in near-equilibrium conditions. In-grown or radiation-induced clusters of four cation vacancies may serve as a nucleation center for tellurium precipitation. The formation energy of these small voids is lower in ZnTe than in CdTe. Additionally, cation-anion divacancies are stable in ZnTe and in p-type CdTe.
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| 2. |
- Iwata, H., et al.
(författare)
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Cubic polytype inclusions in 4H-SiC
- 2003
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Ingår i: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 93:3, s. 1577-1585
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Tidskriftsartikel (refereegranskat)abstract
- Multiple stacking faults in 4H-SiC, leading to narrow 3C polytype inclusions along the hexagonal c direction, have been studied using an ab initio supercell approach with 96 atoms per supercell. The number of neighboring stacking faults considered is two, three, and four. The wave functions and the two-dimensional energy bands, located in the band gap and associated with the narrow inclusions, can be reconciled with a planar quantum-well model with quantum-well depth equal to the conduction band offset between 3C- and 4H-SiC. We show that the existence of the electronic dipole moment due to the spontaneous polarization leads to a clear asymmetry of the bound wave functions inside the quantum well, and that the perturbation associated with the change in the dipole moment caused by the 3C-like inclusion accounts for the appearance of very shallow localized states at the valence band edge. We have also calculated the stacking fault energies for successive stacking faults. It is found that the stacking fault energy for two stacking faults in adjacent basal planes is reduced by approximately a factor of 4 relative to that of one isolated stacking fault, indicating that double stacking faults in 4H-SiC could be quite common.
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| 3. |
- Iwata, H.P., et al.
(författare)
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Ab initio study of 3 C inclusions and stacking fault-stacking fault interactions in 6H-SiC
- 2003
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Ingår i: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 94:8, s. 4972-4979
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Tidskriftsartikel (refereegranskat)abstract
- Ab initio supercell calculations of cubic inclusions in 6H-SiC are performed. The cubic inclusions can be created in perfect 6H-SiC by the propagation of successive partial dislocations having the same Burgers vector in neighboring basal planes, i.e., multiple stacking faults. We have studied the electronic structures and the total energies of 6H-SiC single crystals that contain one, two, three, and four stacking faults, based on density functional theory in local density approximation. Our total energy calculations have revealed that the second stacking fault energy in 6H-SiC is about six to seven times larger than that of an isolated stacking fault, which is actually opposite the trend recently obtained for 4H-SiC [J. Appl. Phys. 93, 1577 (2003)]. The effects of spontaneous polarization on the electronic properties of stacking disorders are examined in detail. The calculated positions of the quantum-well-like localized bands and stacking fault energies of 3C inclusions in 6H-SiC are compared with those previously determined in 4H-SiC, and the possibility of local hexagonal to cubic polytypic transformations is discussed in light of the formation energy and quantum-well action.
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| 4. |
- Iwata, H.P., et al.
(författare)
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Effective masses of two-dimensional electron gases around cubic inclusions in hexagonal silicon carbide
- 2003
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X .- 0163-1829. ; 68:24, s. 245309-1
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Tidskriftsartikel (refereegranskat)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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| 5. |
- Iwata, H.P., et al.
(författare)
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Energies and electronic properties of isolated and interacting twin boundaries in 3C-SiC, Si, and diamond
- 2003
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X .- 0163-1829. ; 68:11, s. 113202-
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Tidskriftsartikel (refereegranskat)abstract
- First-principles calculations of twin boundaries in 3C-SiC, Si, and diamond are performed, based on the density-functional theory in the local density approximation. We have investigated the formation energies and electronic properties of isolated and interacting twin boundaries. It is found that in 3C-SiC, interacting twin boundaries which are separated by more than two Si-C bilayers are actually energetically more favorable, implying a relatively frequent appearance of these defects. The effect of the spontaneous polarization associated with the hexagonal symmetry around twin boundaries is also studied, and we have observed that the wave functions belonging to the conduction- and valence-band edge states in 3C-SiC tend to be localized almost exclusively on different sides of the faulted layers, while there is no such feature in Si or diamond.
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| 6. |
- Murin, L.I., et al.
(författare)
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Isotopic effects on vibrational modes of thermal double donors in Si and Ge
- 2001
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Ingår i: Physica. B, Condensed matter. - 0921-4526 .- 1873-2135. ; 308-310, s. 290-293
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Tidskriftsartikel (refereegranskat)abstract
- The local vibrational modes of thermal double donors in Si and Ge are investigated by FTIR and ab initio modelling. At most, two oxygen modes are detected from each donor, which exhibit regular shifts with increasing donor number. By using mixtures of 16O and 18O, it is found that in Si the upper band does not yield any new modes suggesting that any oxygen atom is decoupled from any other. However, the lower frequency bands exhibit unique mixed modes proving for the first time that oxygen atoms are coupled together and in close spatial proximity. Ab initio calculations demonstrate that the modes and their isotopic shifts are consistent with a model involving two parallel chains of oxygen atoms linking second neighbour Si atoms, terminated by O-atoms close to the normal position for interstitial O. © 2001 Elsevier Science B.V. All rights reserved.
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| 7. |
- Coutinho, J., et al.
(författare)
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Interstitial carbon-oxygen center and hydrogen related shallow thermal donors in Si
- 2002
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 65:1, s. 014109-11
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Tidskriftsartikel (refereegranskat)abstract
- The interstitial carbon-oxygen defect is a prominent defect formed in e-irradiated Cz-Si containing carbon. Previous stress alignment investigations have shown that the oxygen atom weakly perturb the carbon interstitial but the lack of a high-frequency oxygen mode has been taken to imply that the oxygen atom is severely affected and becomes overcoordinated. Local vibrational mode spectroscopy and ab initio modeling are used to investigate the defect. We find new modes whose oxygen isotopic shifts give further evidence for oxygen overcoordination. Moreover, we find that the calculated stress-energy tensor and energy levels are in good agreement with experimental values. The complexes formed by adding both single (CiOiH) and a pair of H atoms (CiOiH2), as well as the addition of a second oxygen atom, are considered theoretically. It is shown that the first is bistable with a shallow donor and deep acceptor level, while the second is passive. The properties of CiOiH and CiO2iH are strikingly similar to the first two members of a family of shallow thermal donors that contain hydrogen.
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| 8. |
- Adey, J., et al.
(författare)
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Degradation of boron-doped Czochralski-grown silicon solar cells
- 2004
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Ingår i: Physical Review Letters. - 0031-9007 .- 1079-7114. ; 93:5, s. 055504-1
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Tidskriftsartikel (refereegranskat)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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| 9. |
- Adey, J., et al.
(författare)
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Theory of boron-vacancy complexes in silicon
- 2005
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 71:16, s. 165211-
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Tidskriftsartikel (refereegranskat)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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| 10. |
- Adjizian, J.J., et al.
(författare)
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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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Ingår i: Carbon. - : Elsevier BV. - 0008-6223 .- 1873-3891. ; 62, s. 256-262
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Tidskriftsartikel (refereegranskat)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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