We have calculated the capture radii for several defect pairs, consisting of dopants and point defects (interstitials I and vacancies V, in silicon. Interaction potentials for I-V, I-B, P-V, and As-V were calculated using the VASP ab initio package. These potentials were then input into kinetic lattice Monte Carlo simulations in order to determine capture radii. We use and compare two Monte Carlo simulators, LAMOCA from Boston University and McMot, a code recently developed by ourselves. We find that capture radii are highly dependent upon the extent of the interaction allowed within the KLMC code. Calculated capture radii are considerably larger than those typically used in diffusion modeling.
Journal: TechConnect Briefs
Volume: 2, Technical Proceedings of the 2002 International Conference on Computational Nanoscience and Nanotechnology
Published: April 22, 2002
Pages: 251 - 254
Industry sector: Sensors, MEMS, Electronics
Topic: Informatics, Modeling & Simulation