DFT calculation of the stability and mobility of noble gas atoms in silicon

Abstract

We have investigated the stability and the migration of single noble gas atoms (He, Ne, Ar, Kr) in bulk silicon, by performing first-principles calculations. Our results indicate that all noble gas interstitials were found to be preferentially located in a tetrahedral site. Other possible sites have been studied too, like the hexagonal one which becomes unstable for large noble gas atoms such as Ar and Kr. Using nudged elastic band technique, we have determined the minimum energy path, and the associated migration energies. Our results are discussed and compared to other works.