Abstract
In this paper, we report our ab-initio study on indium diffusion in strained Si. We investigated the minimum energy path as well as the migration energy for indium atoms in the hydrostatic strained silicon wherein the strain was incorporated by constructing a silicon layer on SiGe substrate with 20% germanium mole fraction. The ab-initio calculation allowed us to figure out the lowest-energy structure (InS+Sii Td) and the next lowest energy structure (Ini Td) during indium diffusion. The energy of migration barrier was also predicted from the nudged elastic band and climbing nudged elastic band method. Consequently, we found that the energy barrier was a little higher than the case of unstrained Si.
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