Papers by Author: Thomas Frauenheim

Abstract: We have investigated the absorption of 0.9, 1.4 nm silicon carbide nanoparticles (SiC NPs) by time-dependent density functional calculations, focusing on the effect of different oxygen adsorbates of the surface. We have found that negatively charged Si-O−, Si-COO− defects dramatically lower the optical gap of SiC NPs. Our findings can help interpret recent controversary experiments on colloidal SiC NPs.

Abstract: The electronic structure and absorption spectrum of hydrogenated silicon carbide nanocrystals (SiC NC) have been determined by first principles calculations. We show that the reconstructed surface can significantly change not just the onset of absorption but the shape of the spectrum at higher energies. We compare our results with two recent experiments on ultrasmall SiC NCs.

Abstract: Preliminary results of a systematic theoretical study on the reactions of NO with a model 4H-SiC/SiO2 interface are presented. We show, that nitridation is a complex process, in which the balance between various mechanisms depends on doping and temperature. For weakly doped (1015-16 cm-3) n-type SiC, the crucial effect is an additional oxidation without creation of excess carbon at the interface.

Abstract: The existence of point defects is one of the key problems in SiC technology. Combined experimental and theoretical investigations can be successful in identification of point defects. We report the identification of a basic intrinsic defect in p-type SiC. In addition, we predict the existence of interstitial-related electrically active defects which may be detected by experimental tools.

Abstract: The high density of interface electron traps in the SiC/SiO2 system, near the conduction band of 4H-SiC, is often ascribed to graphitic carbon islands at the interface, although such clusters could not be detected by high resolution microscopy. We have calculated the electronic structure of a model interface containing a small graphite-like precipitate of 19 carbon atoms, with a diameter of ~7 Å, corresponding to the experimental detection limit. The analysis of the density of states shows only occupied states in the band gap of 4H-SiC near the valence band edge, while carbon related unoccupied states appear only well above the conduction band edge.

Abstract: Optoelectronic devices with 1D modulation of the potential through hetero-structure or doping superlattices have so far been the privilege of III-V semiconductors. Based on the fact that SiC can be grown monolayer by monolayer, and that Si–Si and C–C double layers have been observed in it, we suggest the possibility of a stress-free polarization superlattice, consisting of the periodic variation of Si-face and C-face domains along the hexagonal axis of 4H-SiC. Such a structure could, in principle, be grown by molecular source atomic layer epitaxy. Investigating such superlattices by density functional theory, using a hybrid functional, we show that Si–Si and C–C double layers at the antiphase boundaries confine electrons within ~0.5 nm, and the periodic polarization field causes zig-zag shaped band edges which gives rise to tunable absorption, to spatial separation of free electrons and holes, as well as to optical nonlinearity. These properties could allow the application of SiC also in optoelectronics and photonics.

Abstract: The density of interface traps (Dit) in thermally oxidized SiC is unacceptably high for MOS device fabrication. The most severe problem is posed by the extremely high concentration of slow acceptor states near the conduction band edge of 4H-SiC. These states are attributed to near interface traps originating from (probably intrinsic) defects in the oxide. Here a systematic theoretical search is presented for possible defects in the oxide with an appropriate acceptor level. Supercell calculations using a hybrid functional approach (and resulting in a correct gap) on defects in alpha-quartz exclude the oxygen vacancy and the oxygen interstitial, as possible candidates. In contrast, these calculations predict interstitial silicon to have an acceptor level in the appropriate range. The carbon interstitial in silica has an acceptor level somewhat deeper than that. Occupation of these levels give rise to significant rearrangement of the environment, leading to a more extended defect structure.

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.