Simulation of oxygen-contained complexes in silicon-silicon interface in cluster approximation
|Alexander K. Fedotov 1, Alexander L. Pushkarchuk 2, S A. Kuten 2|
1. Belarusian State University (BSU), F. Skaryna av. 4, Minsk 220050, Belarus
Grain boundaries (GBs) are very essential type of semiconductor-semiconductor interfaces having a great technological importance for solar cells or electronic devices fabrication and offering low-dimensional electric properties. Electronic states associated with GBs contamination by oxygen atoms strongly affect electronic properties of the whole material. In accordance with some known experimental and theoretical research, the oxygen atoms built-in the GB core can generate both electrically active and inactive centers. Their activity is mostly connected with the character of Si-O configurations which can form thermal donors, silicon oxide precipitates, etc. Since Si-O complexes are local defects it is better to use a cluster approach to their calculations. In this work, we investigated a set of clusters reproducing local atomic structure of O containing complexes configurations (with number of O atoms between 1 and 4 on a cluster) at silicon tilt boundaries using MO LCAO method in PM3 approximation. For all clusters full optimization of oxygen-containing complex geometry, calculations of atomic and electronic structure and electronic density distribution were conducted.
Presentation: poster at E-MRS Fall Meeting 2003, Symposium B, by Alexander K. Fedotov
See On-line Journal of E-MRS Fall Meeting 2003
Submitted: 2003-04-30 16:54 Revised: 2009-06-08 12:55