| 1. |
- Carvalho, A., et al.
(författare)
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Identification of the local vibrational modes of small nitrogen clusters in dilute GaAsN
- 2007
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Ingår i: Physica. B, Condensed matter. - : Elsevier BV. - 0921-4526 .- 1873-2135. ; 401-402, s. 339-342
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Tidskriftsartikel (refereegranskat)abstract
- Ultra-high-resolution infra-red local vibrational mode (IR LVM) spectroscopy measurements together with density-functional calculations have been used to identify the signatures of close substitutional nitrogen (NAs) pairs in GaAs1 - x Nx alloys with concentrations of x < 0.025. We show that the presence of sub-peaks close to the NAs absorption band can be attributed to nitrogen pairs up to fourth neighbor position. Additionally, we suggest that the nitrogen pairs which give rise to the deepest levels below the conduction band edge are the first to be removed upon annealing
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| 2. |
- Leigh, R. S., et al.
(författare)
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Vibrational modes of sulfur defects in GaP
- 2003
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 68:3
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Tidskriftsartikel (refereegranskat)abstract
- First principles calculations carried out on GaP containing sulfur donors 32SP (95%) and34SP (5%) show that both the neutral and ionized donors are located on substitutional sites and have weak S-Ga bonds. For the sulfur impurity in its positive charge state the calculations give gap modes for 32S and34S at frequencies close to those found experimentally. Modes within the gap are also predicted for neutral sulfur at frequencies within a few cm-1 of their charged-state counterparts. However, the SP0 donor has a very low apparent charge (i.e. oscillator strength), its calculated integrated absorption cross section being only ∼3% of that for the SP+ defect. These results support an earlier explanation of the failure to detect gap modes from SP0 in infrared measurements. Calculated and observed apparent charges for the SP+ donor are compared, and the importance of taking due account of the different geometries that apply to the theoretical calculations and infrared experiments is emphasized.
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| 3. |
- Ashwin, M.J., et al.
(författare)
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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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Ingår i: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 80:12, s. 6754-6760
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Tidskriftsartikel (refereegranskat)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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| 4. |
- Goss, J.P., et al.
(författare)
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First principles studies of H in diamond
- 2001
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Ingår i: Physica status solidi. A, Applied research. - 0031-8965 .- 1521-396X. ; 186:2, s. 263-8
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Tidskriftsartikel (refereegranskat)abstract
- Ab initio methods are used to investigate hydrogen defects in diamond. For the isolated impurity, the bond-centered site is found lowest in energy and posses both donor and acceptor levels. The neutral defect possesses a single local mode with very small infrared effective charge, but the effective charge for the negative charge state is much larger. H+ is calculated to be very mobile with a low activation barrier. Hydrogen dimers are stable as H*2 defects which are also found to be almost IR-inactive. The complex between B and H is investigated and the activation energy for the reaction B-H → B - + H+ found to be in rasonable agreement with experiment. Hydrogen is strongly bound to dislocations which, together with H*2, may form part of the hydrogen accumulation layer detected in some plasma studies.
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| 5. |
- Goss, J. P., et al.
(författare)
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Theory of hydrogen in diamond
- 2002
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 65:11
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Tidskriftsartikel (refereegranskat)abstract
- Ab initio cluster and supercell methods are used to investigate the local geometry and optical properties of hydrogen defects in diamond. For an isolated impurity, the bond-centered site is found to be lowest in energy, and to possess both donor and acceptor levels. The neutral defect possesses a single local mode with a very small infrared effective charge, but the effective charge for the negative charge state is much larger. H+ is calculated to be very mobile with a low activation barrier. Hydrogen dimers are stable as H2* defects, which are also found to be almost IR inactive. The complex between B and H is investigated and the activation energy for the reaction B-H→B-+H+ found to be around 1.8 eV in agreement with experiment. We also investigate complexes of hydrogen with phosphorus and nitrogen. The binding energy of H with P is too low to lead to a significant codoping effect. A hydrogen-related vibrational mode of the N-H defect, and its isotopic shifts, are close to the commonly observed 3107-cm-1 line, and we tentatively assign this center to the defect. Hydrogen is strongly bound to dislocations which, together with H2*, may form part of the hydrogen accumulation layer detected in some plasma studies.
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| 6. |
- Hourahine, B., et al.
(författare)
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Evidence for H2* trapped by carbon impurities in silicon
- 2001
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Ingår i: Physica. B, Condensed matter. - 0921-4526 .- 1873-2135. ; 308, s. 197-201
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Tidskriftsartikel (refereegranskat)abstract
- Local mode spectroscopy and ab initio modelling are used to investigate two trigonal defects found in carbon-rich Si into which H had been in-diffused. Isotopic shifts with D and 13C are reported along with the effect of uniaxial stress. Ab initio modelling studies suggest that the two defects are two forms of the CH2* complex where one of the two hydrogen atoms lies at an anti-bonding site attached to C or Si, respectively. The two structures are nearly degenerate and possess vibrational modes in good agreement with those observed.
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| 7. |
- 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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| 8. |
- Latham, Chris D., et al.
(författare)
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Di-carbon complexes in AlAs and GaAs
- 1998
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Ingår i: Physica status solidi. B, Basic research. - 0370-1972 .- 1521-3951. ; 210:2, s. 869-872
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Tidskriftsartikel (refereegranskat)abstract
- Heat treatment of heavily carbon doped AlAs and GaAs results in a loss of CAS shallow acceptors. In Raman scattering experiments on annealed CBE grown GaAs with 12C and 13C isotopes, and MOVPE grown AlAs it is found that the loss of carriers is accompanied by the appearance of two high frequency lines. These lie near to the stretch mode of an isolated C2 molecule (1855 cm-1). This is consistent with the formation of two types of di-carbon defects in these materials where the C atoms are bonded together and one or both of which act as a donor. Using a local density functional method to investigate the structure and dynamics of several di-carbon defects, we find that the dimer at an As site is bistable and aligned approximately in a [100] direction in the neutral charge state, and in a [110] direction when positively ionised. The calculated frequencies lie within 10% of the measured values in both materials. Other defects are investigated too with a view of determining the structures giving rise to the modes.
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| 9. |
- Markevich, V.P., et al.
(författare)
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Electronic properties of vacancy-oxygen complexes in SiGe alloys
- 2003
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Ingår i: Physica. B, Condensed matter. - : Elsevier BV. - 0921-4526 .- 1873-2135. ; 340, s. 790-4
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Tidskriftsartikel (refereegranskat)abstract
- Capacitance transient techniques, combined with ab initio modeling, were employed to study the electronic properties and structure of vacancy-oxygen (VO) complexes in unstrained Czochralski-grown Si1-xGex crystals (0
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| 10. |
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