Silicon Carbide and Related Materials 2004

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Authors: Uwe Gerstmann, E. Rauls, Harald Overhof, Thomas Frauenheim
Abstract: The conclusion which is drawn from the EPR line broadening and narrowing of the N shallow donor in an isotope enriched and non-enriched 4H-SiC and 6H-SiC crystals along with previous ENDOR results shows that the spin-density distribution over the C and Si nuclei differs between the 4H-SiC and 6H-SiC polytypes. The main part of the spin density in 4H-SiC is located on the Si sublattice. In contrast, in 6H-SiC the main part of the spin density is located on the C sublattice. An explanation for the difference in the electronic wave function of the N donor in 4HSiC and 6H-SiC can be found in the large difference in the band structure of two polytypes and in the position of the minima in the Brillouin zone.
501
Authors: Marina V. Muzafarova, Ivan V. Ilyin, E.N. Mokhov, P.G. Baranov, B.Ya. Ber, A.N. Ionov, P.S. Kop'ev, M.A. Kaliteevskii, O.N. Godisov, A.K. Kaliteevskii
Abstract: The conclusion which is drawn from the EPR line broadening and narrowing of the N shallow donor in an isotope enriched and non-enriched 4H-SiC and 6H-SiC crystals along with previous ENDOR results shows that the spin-density distribution over the C and Si nuclei differs between the 4H-SiC and 6H-SiC polytypes. The main part of the spin density in 4H-SiC is located on the Si sublattice. In contrast, in 6H-SiC the main part of the spin density is located on the C sublattice. An explanation for the difference in the electronic wave function of the N donor in 4HSiC and 6H-SiC can be found in the large difference in the band structure of two polytypes and in the position of the minima in the Brillouin zone.
507
Authors: Ivan G. Ivanov, A. Stelmach, Mats Kleverman, Erik Janzén
Abstract: The one-valley effective-mass approximation is developed for the case of uniaxial crystals with indirect bandgap and applied to the donor states in 4H-SiC. Good agreement is found between the theory and experiments providing data on the electronic states of the shallowest nitrogen donor in 4H-SiC. The ionization energy of this donor is deduced to be 61.35 ± 0.2 meV.
511
Authors: Nguyen Tien Son, Anne Henry, Junichi Isoya, Erik Janzén
Abstract: Electron paramagnetic resonance (EPR) was used to study 4H- and 6H-SiC doped with P during chemical vapour deposition (CVD) growth. In 6H-SiC, three spectra with C3v symmetry and spin S=1/2, labelled Ph, Pc1 and Pc2, were detected. The g-values and the 31P hyperfine (hf) constants were determined for Ph: g||=2.0046, g^=2.0028, and A||=0.103 mT, A^<0.05 mT; for Pc1: g||=2.0039, g^=2.0025, and A||=0.615 mT, A^=0.43 mT; for Pc2: g||=2.0038(5), g^=2.0025, and A||=0.40 mT, A^=0.22 mT. The hf interaction with nearest 13C neighbours were also observed for the Pc1 and Pc2 centers, confirming that in CVD grown material the shallow P donor occupies the Si site. The Ph, Pc1 and Pc2 centers are assigned to the ground states of the shallow P at the hexagonal (Ph) and quasi-cubic sites (Pc1 and Pc2) in 6H-SiC. In 4H-SiC, an EPR spectrum of C3v symmetry with a larger anisotropy in the g-values (g||=2.0065 and g^=2.0006) was observed. The temperature dependence of the spectrum is similar to that of Ph in the 6H polytype. Its 31P hyperfine constants are determined as A||=0.294 mT and A^=0.21 mT.
515
Authors: Adam Gali, T. Hornos, Peter Deák, Nguyen Tien Son, Erik Janzén, Wolfgang J. Choyke
Abstract: Interaction of boron and aluminum with interstitial carbon is studied using first principles calculations. It is shown that carbon can form very stable complexes with Al and B, forming a family of negative-U bistable defects with deep levels. The influence of this effect on the activation rate of p-type implants is discussed.
519
Authors: Alexander Mattausch, M. Bockstedte, Oleg Pankratov
Abstract: We investigated the the interstitial configurations of the p-type dopants boron and aluminum and the n-type dopants nitrogen and phosphorus in 4H-SiC by an ab initio method. In particular, the energetics of these defects provides information on the dopant migration mechanisms. The transferability of the earlier results on the boron migration in 3C-SiC to the hexogonal polytype 4H-SiC is verified. Our calculations suggest that for the aluminum migration a kick-out mechanism prevails, whereas nitrogen and phosphorus diffuse via an interstitialcy mechanism.
523
Authors: M. Bockstedte, Alexander Mattausch, Oleg Pankratov
Abstract: Using an ab initio method we analyze the mechanisms of the boron diffusion with emphasis on the role of the intrinsic interstitials. It is shown that the boron diffusion is dominated by a kick-out mechanism. The different effect of silicon and carbon interstitials gives rise to kinetic effects. A preference for a kick-in of the boron interstitial into the carbon lattice sites is found. Kinetic effects reported in co-implantation experiments and in-diffusion experiments are explained by our findings.
527
Authors: W.V.M. Machado, João F. Justo, Lucy V.C. Assali
Abstract: The electronic and structural properties of isolated 3d-transition metal impurities in 3C, 4H, and 2H silicon carbide have been investigated bytotal energy ab initio methods. The stability, spin states and transition energies of substitutional (Si sub-lattice) Cr, Mn, and Fe impurities in several charge states were computed. Our results are discussed in the context of available experimental data.
531
Authors: Thomas Seyller
Abstract: Hydrogenation of SiC surfaces was carried out by annealing in ultra-pure hydrogen at temperatures of around 1000°C. The hydrogenated surfaces were studied using a variety of techniques and show exceptional properties which are discussed in the light of earlier studies of Si and SiC surfaces and interfaces.
535
Authors: A. Catellani, G. Cicero, M.C. Righi, C.A. Pignedoli
Abstract: We review some recent investigations on prototypical SiC-based interfaces, as obtained from first-principles molecular dynamics. We discuss the interface with vacuum, and the role played by surface reconstruction in SiC homoepitaxy, and adatom diffusion. Then we move to the description of a buried, highly mismatched semiconductor interface, the one which occurs between SiC and Si, its natural substrate for growth: in this case, the mechanism governing the creation of a network of dislocations at the SiC/Si interface is presented, along with a microscopic description of the dislocation core. Finally, we describe a template solid/liquid interface, water on SiC: based on the predicted structure of SiC surfaces covered with water molecules, we propose (i) a way of nanopatterning cubic SiC(001) for the attachment of biomolecules and (ii) experiments to reveal the local geometry of adsorbed water.
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