Lattice Monte Carlo model of SiOx layers

A kinetic Monte Carlo model of amorphous SiO x layers has been developed on the basis of a partially filled diamond-like lattice with allowance for different valences of silicon and oxygen. In the starting model layers of stoichiometric composition SiO 2 , about 50% of lattice sites are randomly occ...

Full description

Saved in:
Bibliographic Details
Published inNanotechnologies in Russia Vol. 3; no. 5-6
Main Authors Zverev, A. V., Neizvestnyi, I. G., Shwartz, N. L., Yanovitskaya, Z. Sh
Format Journal Article
LanguageEnglish
Published Dordrecht SP MAIK Nauka/Interperiodica 01.06.2008
Subjects
Chemistry and Materials Science
Experiment
Industrial and Production Engineering
Machines
Manufacturing
Materials Science
Nanotechnology
Processes
Metastable State
Silicon Atom
Silicon Cluster
Excess Silicon
Empty Site
Online AccessGet full text

Cover

More Information
Summary:A kinetic Monte Carlo model of amorphous SiO x layers has been developed on the basis of a partially filled diamond-like lattice with allowance for different valences of silicon and oxygen. In the starting model layers of stoichiometric composition SiO 2 , about 50% of lattice sites are randomly occupied by silicon and oxygen atoms, which tend to form chains of vertex-sharing tetrahedra SiO 4 upon long-term model annealing. The amount of perfectly coordinated atoms reaches ∼65% after short-term annealing and slowly increases with time, indicating the formation of a metastable state. In the most ordered final state, more than 90% of atoms are perfectly coordinated. The presence of excess silicon in SiO x layers increases the fraction of perfectly coordinated oxygen atoms up to 95%. As the SiO 2 matrix tends to the final ordered state, excess silicon atoms assemble to form nanoclusters.
ISSN:1995-0780
1995-0799
DOI:10.1134/S1995078008050133