Ab-initio Study with Transition State Theory (TST) for the Calculation of the Barrier Height of Migration Energy of Neutral Indium in Silicon

摘要

In this paper, we present ab-initio study on the energy configurations, minimum energy path (MEP), and migration energy of neutral indium atom during diffusion in silicon crystal. From the ab-initio calculation of electronic structure, we could figure out the transient atomistic configurations during the indium diffusion in silicon. We found that the lowest-energy structure (In_s + Si_i~(Td)) consists of indium sitting on a substitutional site for stabilizing a silicon self-interstitial in a nearby tetrahedral position. The second lowest-energy structure was found to be In_i~(Td) , the interstitial indium at the tetrahedral position. We employed the climbing image nudged elastic band (CINEB) method for estimating the MEP between the two local energy minima and the migration energy of the neutral indium, and obtained the MEP of 0.79 eV.