Multiscale modeling of radiation damage and annealing in Si samples implanted with 57-Mn radioactive ions

The radiation damage created in silicon materials by ⁵⁷Mn→⁵⁷Fe ion implantation has been studied and characterized by Mössbauer spectroscopy showing four main lines, assigned to: substitutional, interstitial and damaged configuration sites of the implanted ions. Nevertheless, the Mössbauer spectrum of ⁵⁷Fe in this materials remains with some ambiguous identification regarding the implantation configurations before and after annealing, specially the damaged configurations and its evolution. In the present work some possible implantation configurations are suggested and evaluated using a multiscale approach by Monte Carlo ion transport and electronic structure calculations within DFT. The proposed implantation environments were evaluated in terms of stability and the ⁵⁷Fe hyperfine parameters were calculated to establish the connections with the experimental observations. Good agreement was found between the experimental and the calculated hyperfine parameters for some configurations; suggesting which ones could be the implantation environments before and after sample annealing.