Ab-initio Calculations for Indium Diffusion in Silicon

초록

Ab-initio study in this work enabled us to quantum-mechanically perform electronic structure relaxation and get its total energy at the local minimum. We could figure out the atomistic configuration during indium diffusion in silicon through our ab-initio calculations, which consists of steps of searching for saddle points from a minimum and reaction pathway between two stable states using by TST (Transition State Theory) [1, 2]. After finding the transition states, the energy barrier for the diffusing particle was obtained through calculating the exact total energy at the transition state.