Reactive molecular dynamics on the oxidation of passivated H-terminated Si (111) surface: 1-Alkynes vs 1-Alkenes

Abstract

In this paper, we employed a series of ReaxFF molecular dynamics simulations to study the oxidation of different passivated Si (111) surface, which terminated by 1-Alkynes and 1-Alkenes. Research suggests that the Si substrate was oxidized by the peroxy-like structures (H2O2) during the process. We found that the organic monolayers on the Si surface will make the surface more passivated than the full H-Si surface. In addition, There is higher oxygen consumption in alkenes than the alkynes system. The alkynes system retained more Si-H bonds than alkenes system. And we found more SiOSi and SiOH bonds in the alkenes system rather than the alkynes system. Moreover, simulation results indicate that the O2 molecule is more difficult to pass through the alkynes than alkenes monolayers, which is why better passivation could be reached in alkynes system rather than the alkenes system. This study present atomistic insight into the oxidation of different passivated H-terminated Si (111) Surface, which is helpful to optimize the manufacturing process of the semiconductor devices.