### DOCUMENTATION

ATOMISTIC MODEL OF A NANOCOLUMN p-i-n DIODE WITH AN EMBEDDED GaAs QUANTUM WELL |

In another Self-Consistent Schroedinger (EFA) - Drift-diffusion calculations for a 3D nanostructure made of an AlGaAs rectangular nanocolumn p-i-n diode structure with an embedded GaAs quantum well.
Here, we present selfconsistent TB/EFA/drift-diffusion calculations performed on the same AlGaAs/GaAs nanocolumn, demonstrating the ability of
We begin by devising an atomistic model of the device, whose electronic properties are then calculated with a tigh-binding (TB) approach. Then the TB atomistic model will be coupled to
The Empirical Tight-Binding Module is now available with the new release 2.5 of
Based on the FEM mesh used to discretize PDEs for continuous models,
The resulting atomistic structure generated by The atomistic structure used for the ETB calculations is shown above, together with the FEM mesh, where the electrostatic potential is plotted.
The atomistic calculations are performed in the following way. Below, the probability density for the calculated ground electron state shows the confinement in the GaAs QW. Now, we perform a selfconsistent calculation using ETB for the electron states only. Due to the fact that for the considered structure there are many dense hole states in the GaAs quantum disk, it is computationally unfeasible to use ETB for the hole states. For this reason we use ETB for the electrons only, calculating two states (due to spin degeneracy), and EFA for the holes such that we can include enough hole states to obtain an approximately convergent hole density. Below are the selfconsistent band profiles (left) and particle densities (right) along the z-axis, obtained from the simulation; the results are compared with the classical result.
Next, we compute the ETB optical emission spectra, including the first electron and the first three hole states (each twofold degenerate). |