An ab initio study was made of energy configurations, minimum energy paths, and migration energies for neutral indium diffusion in a uniaxial and biaxial tensile strained {100} silicon layer. The ab initio calculation of the electronic structure permitted the deduction of transient atomistic configurations during indium diffusion in strained silicon. It was found that the lowest-energy structure (InS-SiiT) consisted of indium sitting on a substitutional site and stabilizing a silicon self-interstitial in a nearby tetrahedral position. The ab initio calculations revealed that the next-lowest energy structure was IniT; an interstitial indium at the tetrahedral position. The nudged elastic band method was used to estimate the minimum energy paths between the two structural states. The nudged elastic band method showed that the diffusion pathway of neutral indium remained unchanged in strained silicon while the migration energy of indium fluctuated in strained silicon.

Ab-Initio Study on Parameter Extraction for Kinetic Monte Carlo Simulation of Neutral Indium Diffusion in Uniaxially- and Biaxially-Strained Silicon. Y.K.Kim, B.G.Cho, S.Y.Park, T.Won: Microelectronic Engineering, 2008, 85[5-6], 1182-5