An ab initio study was made of energy configurations, minimum energy path and migration energy for neutral In diffusion in a uniaxial and biaxial tensile strained {100} Si layer. The ab initio calculation of the electronic structure permitted the determination of transient atomistic configurations during In diffusion in strained Si. It was found that the lowest-energy structure, (InS-SiiTd), consisted of In sitting on substitutional sites, while stabilizing a Si self-interstitial in a nearby tetrahedral position. The ab initio calculations revealed that the next lowest-energy structure was IniTd; interstitial In at the tetrahedral position. The nudged elastic band method was used to estimate the minimum energy path between the 2 structural states. The nudged band method revealed that the diffusion pathway of neutral In was left unchanged in strained Si while the migration energy of In fluctuated in strained Si.

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