# Dresden 2006 – wissenschaftliches Programm

## Bereiche | Tage | Auswahl | Suche | Downloads | Hilfe

# HL: Halbleiterphysik

## HL 50: Poster II

### HL 50.60: Poster

### Donnerstag, 30. März 2006, 16:30–19:00, P3

**Ab initio calculation of electronic properties for dangling bond free nitridated silicon** — •Philipp Plänitz, Alberto Martinez-Limia, Mohammed Bouhassoune, and Christian Radehaus — Institute for Electrical and Information Engineering, Technical University Chemnitz, 09107 Chemnitz, Germany

Silicon oxynitride is used by the semiconductor industry as Gate oxide for mordern MOSFETs. For a low nitrogen concentration the theoretical calculation of electronic properties is difficult due to large unit cells and amorphous structures.

Using ab initio density-functional theory the influcene of electrical inactive nitrogen in a silicon oxid matrix was investigated. We report the calculated values of the total energies, density of states, band gap and dielectric constant for different concentrations of nitrogen. By classical MC and CPMD approximate unit cells were obtained for the amorphous structures. The exact value for the band gap was calculated by means of the GW-method and the dielectric response was calculated in the framework of first order pertubation theory as implemented in the ABINIT program.