Diffusion and aggregation process of oxygen embedded around an amorphous/crystal interface of Si(001) studied by molecular dynamics simulation

Abstract

I performed empirical molecular dynamics (MD) simulations to understand the peculiar migration behavior of oxygen embedded in an amorphous Si (a-Si) layer near the crystal/amorphous (c/a) Si interface and investigated the time evolution of the atomic configuration at high temperatures from 1200 to 1500 K. The previously proposed sweeping effect, which is demonstrated in terms of the oxygen migration and precipitation in silicon taking place along the moving c/a interface, was definitely confirmed in this MD simulation. [Hoshino et al., J. Phys. D: Appl. Phys. 49, 315106 (2016)] In the present study, I reproducibly found the theoretical evidence of the novel sweeping and aggregation phenomenon of oxygen occurring in the recrystallization process of a-Si. The temperature-dependence revealed that the relationship between the displacement velocity of the oxygen and the c/a interface plays an important role in interpreting the behavior. The oxide precipitations in the recrystallized Si as well as the sweeping effect were well reproduced in the simulation in which the systems containing several oxygen atoms were assumed. These facts significantly well explain and support my interpretation in the previous papers reported on the synthesis mechanism of the ultrathin silicon-on-insulator/buried oxide structure prepared by low-energy implantation followed by relatively low temperature annealing, compared to the ordinary separation by the implanted oxygen process.