First-principles investigation of indium diffusion in a silicon substrate

In this paper, we report the total energy, the minimum energy path, and the migration energy of indium in a silicon substrate by using ab-initio calculations. 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 0.8 eV from an exact calculation of the total energies at the minimum and the transition state.