Ab Initio Modeling of Boron Diffusion in Silicon

T. Á. Oliveira; University of Aveiro (2008)


The main goal of the current work is the exposure of the main elements concerning the ab initio modelling of the defects in the crystalline silicon. For that purpose, it was used the software package AIMPRO, largely used in the scientific community, including the Physics Department of University of Aveiro. The code was developed by R. Jones and P. R. Briddon and it has undergone several changes due to the contributions of several users.

With the application where recreated several theoretical and practical conclusions concerning the Boron atoms diffusion in crystalline Silicon and SiGe alloys, using the diffusion mechanism proposed recently by W. Windl et al. in 2001.

The conclusions by Cowern et al. (1994) and J. Bang et al. (2007) that the presence of the Ge atoms near the B atoms contributes to the slowing of their diffusion were confirmed.