First-Principles Study on Indium Diffusion in Silicon Substrate under Hydrostatic Strain

摘要

In this paper, we investigate indium diffusion in strained Si by using ab-initio calculation. We report the minimum energy path and the migration energy of indium in the hydrostatic strained silicon on SiGe substrate with 20% Ge. Stable configurations during indium diffusion were obtained from the calculation of the total energy, and we estimated the minimum energy path (MEP) with the nudged elastic band (NEB) method. After finding the MEP, we found the energy barrier for the diffusion of indium to be 1.1 eV from the calculation of the energy values at the minimum and the transition state. The energy barrier is about 0.3 eV higher than the case of unstrained Si.