In this paper, we present our ab-initio study on energy configurations, minimum energy path (MEP), and migration energy for neutral indium diffusion in a uniaxial and biaxial tensile strained {100} silicon layer. Our ab-initio calculation of the electronic structure allowed
us to figure out transient atomistic configurations during the indium diffusion in strained silicon. We found that the lowest-energy structure (Ins – SiiTd) consists of indium sitting on a substitutional site while stabilizing a silicon self-interstitial
in a nearby tetrahedral position. Our ab-initio calculation implied that the next lowest energy structure is IniTd, the interstitial indium at the tetrahedral position. We employed the nudged elastic band (NEB) method for estimating the MEP between the two structures.
The NEB method allowed us to find that that diffusion pathway of neutral indium is kept unchanged in strained silicon while the migration energy of indium fluctuates in strained silicon.
Theoretical Study of Ceramic Interfaces Using Ab Initio Pseudopotential Method.