Ab initio based modeling of III-V semiconductor surfaces: Thermodynamic equilibrium and growth kinetics on atomic scales

We present a general methodology for developing predictive atomistic models of III-V semiconductor surfaces. We apply this methodology to the development of a kinetic Monte Carlo model that describes both equilibrium and growth of InAs(001) surfaces. Thermodynamic equilibrium behavior is solely based on ab initio density-functional theory calculations. Inclusion of kinetic processes and a large set of atomistic configurations on this highly complex surface enables the correct prediction of several experimental trends, including two thermodynamically stable surface reconstructions in the As-rich regime.