Semiconductor Physics, Quantum Electronics & Optoelectronics. 2003. V. 6, N 1. P. 14-18.
of dimers in Si (001) surface layers
1Ben-Gurion University of the Negev, P.
O. Box 653, Beer-Sheva, 84105, Israel
Molecular Dynamics (MD) simulation of Si (001) surface layers was performed.
In the modified algorithm of MD the potential is corrected on each step
of calculation. The corrections account the re-hybridization of chemical
bonds in relaxation processes. It was found that the high-temperature
relaxation of Si surface layers leads to formation of Quasi-Disordered
Phase (QDP). QDP is spread from the first layer up to the forth-fifth
layer. In all these layers dimers are formed. Their characteristics (length
distribution and space orientation) change from layer to layer. They differ
significantly from dimers formed at lower temperatures.
Keywords: silicon surface, molecular dynamics simulation, quasi-disordered phase.