화학공학소재연구정보센터
Thin Solid Films, Vol.518, No.9, 2422-2426, 2010
Molecular dynamics simulation of silicon oxidization
We compare here the different oxidization protocols that can be used to generate an SiO(2)/Si interface All these protocols are based on molecular dynamics at high temperature but differ by the way the oxygen atoms are incorporated one-by-one. When they are inserted between two neighbouring Si atoms, forming one of the Si-Si pair closest to the surface. the silicon oxide grows layer-by-layer and it is structured as a random network of SiO(4) entities connected by vertices with only a small amount of SiO(3) and SiO(5) defects On the contrary, when they are incorporated into the longest Si-Si bond instead of the highest one, a dendritic-like SiO(2) oxide spreads into the substrate in contradiction with experimental observations, which definitely rules Out Such protocols as realistic ones (C) 2009 Elsevier B V All rights reserved