Ab initio model for GaAs1%xNx chemical beam epitaxy using GaAs(100) surface stability over As2, H2, and N2

A model for the chemical beam epitaxy (CBE) of GaAs1%xNx was previously constructed on the basis of first-principles calculations of (100) surfaces of GaAs with As2 and H2 adsorptions and As/N substitution to simulate As2, H2, and N2 mixed gas conditions. We previously demonstrated that this model can be used to predict the temperature and pressure dependences of the growth behavior in metal-organic chemical vapor deposition (MOCVD). In this paper, we show that little modification is needed to transpose this model to CBE experiments. Our model allows us to predict transition temperatures at which Arrhenius regimes of N2 incorporation are changed. Additionally, an explanation of the trend of resulting regimes is given, which is based on the analysis of surface stability during growth at different temperatures.