Self-consistently modeling the electronic behavior of active nanostructures: Scaling of ionized donor density at the nanoscale

We present a powerful and versatile method for calculating the electronic properties of real nanostructures. It is applied to a spherical quantum dot, self-consistently reconciling the non-linear Poisson equation with the Kohn-Sham equations, balancing the charge in the surface states and the bulk (dot interior). Excellent agreement is obtained between theory and experiment, with the model predicting a spatial dependency of donor ionization for dots below 10 nm radii. This has far reaching implications for nano-device design.