Determination of the KMC parameters for indium diffusion in silicon substrates via an ab-initio calculation

We report that the prefactor for the migration of neutral indium has been successfully determined via an ab-initio calculation in combination with classical rate theory for the first time. Our theoretical approach starts with a search for the saddle points of indium in the transition state from the initial state to final state by using a climbing image nudged elastic band (CINEB) method, which enables us to extract the migration energy, 0.79 eV, for indium. Thereafter, we obtain the prefactor of neutral indium by calculating the effective frequencies in the initial and the final states by using a dynamical matrix method.