Energetics of the growth mode transition in InAs/GaAs(0 0 1) small quantum dot formation: A first-principles study

Based on first-principles density-functional pseudopotential calculations, the growth of InAs on the GaAs(0 0 1) surface has been studied. By analyzing the free energies of the surfaces with different thicknesses of the InAs coverages, the critical thickness of the layer-by-layer (2D) to island (3D) growth mode transition is predicted to be around 1.5 ML. Comparing the total energy differences between layer-by-layer growth models and 3D island models, the mechanism of the 2D-3D growth mode transition near the critical thickness (θcrit) is studied which indicates that at the initial stage of InAs quantum dots formation, small 3D islands are formed randomly.