Mechanisms of diffusion of boron impurities in SiO2

Phys Rev Lett. 2003 Feb 21;90(7):075901. doi: 10.1103/PhysRevLett.90.075901. Epub 2003 Feb 21.

Abstract

We report first-principle total-energy calculations that clarify mechanisms of boron diffusion in SiO2. We find that a B atom takes a variety of stable and metastable geometries depending on its charge state. We also find that atomic rearrangements during the diffusion manifest a wealth of bonding feasibility in SiO2 and that the calculated activation energy agrees with the experimental data available. Recombination enhanced diffusion is also proposed.