Systematic ab initio calculations were performed for fluorine clustering in silicon. The calculated formation energies were used to implement a kinetic Monte Carlo model. The ab initio results, were compared with experimental profiles. The calculated formation energies showed clear trends with respect to the number of missing silicon atoms and the number of fluorine atoms. The deduced kinetic Monte Carlo model based upon the ab initio energetics was able to reproduce the reduction in boron transient enhanced diffusion in the presence of fluorine.

Fluorine Clustering and Diffusion in Silicon: ab initio Calculations and Kinetic Monte Carlo Model. K.Vollenweider, B.Sahli, N.Zographos, C.Zechner: Journal of Vacuum Science and Technology B, 2010, 28[1], C1G1-6