Building semiconductor nanostructures atom by atom

We present an atomistic tight-binding approach to calculating the electronic structure of semiconductor nanostructures. We start by deriving the strain distribution in the structure using the valence force field model. The strain field is incorporated into the tight-binding electronic structure calculation carried out in the frame of the effective bond orbital model and the fully atomistic sp3d5s*sp3d5s* approach. We apply the method to a vertically coupled self-assembled double-dot molecule. Using the effective mass approach, we establish the existence of electronic bonding and antibonding molecular orbitals for electrons and holes, whose probability density is shared equally between the dots. In the atomistic calculation we recover the molecular character of electron orbitals, but find that structural and atomistic details of the sample modify the hole orbitals, leading to a strongly asymmetric distribution of the probability density between the dots.