Papers by Author: Peter Deák

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 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: 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.

Abstract: SiC technology is presently still burdened by a number of problems caused by process- or operation-induced defects. Experimental materials characterization in cooperation with atomistic modeling can be helpful in designing strategies against them. In recent years, considerable theoretical effort has been devoted to clarify the dynamics of defect creation and the mechanisms of dopant (de)activation. The investigation of epitaxial growth and of thermal oxidation has also begun. Here an attempt is made to survey the most important theoretical results of the past four years from Europe.