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A roadblock in utilizing InGaAs for scaled-down electronic devices is itsanomalous dopant diffusion behavior; specifically, existing models are not ableto explain available experimental data on beryllium diffusion consistently. Inthis paper, we propose a comprehensive model, taking self-interstitialmigration and Be interaction with Ga and In into account. Density functionaltheory (DFT) calculations are first used to calculate the energy parameters andcharge states of possible diffusion mechanisms. Based on the DFT results,continuum modeling and kinetic Monte Carlo simulations are then performed. Themodel is able to reproduce experimental Be concentration profiles. Our resultssuggest that the Frank-Turnbull mechanism is not likely, instead, kick-outreactions are the dominant mechanism. Due to a large reaction energydifference, the Ga interstitial and the In interstitial play different roles inthe kick-out reactions, contrary to what is usually assumed. The DFTcalculations also suggest that the influence of As on Be diffusion may not benegligible.

Grown-in beryllium diffusion in indium gallium arsenide: An ab initio, continuum theory and kinetic Monte Carlo study