General-purpose open-source 1D self-consistent Schrodinger-Poisson Solver: Aestimo 1D


Hebal H., Koziol Z., Lisesivdin S. B. , Steed R.

COMPUTATIONAL MATERIALS SCIENCE, vol.186, 2021 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 186
  • Publication Date: 2021
  • Doi Number: 10.1016/j.commatsci.2020.110015
  • Title of Journal : COMPUTATIONAL MATERIALS SCIENCE

Abstract

We present a general-purpose numerical quantum mechanical solver using Schrodinger-Poisson equations called Aestimo 1D. The solver provides self-consistent solutions to the Schrodinger and Poisson equations for a given semiconductor heterostructure built with materials including elementary, binary, ternary, and quaternary semiconductors and their doped structures. The software can be used to calculate electronic band structures of heterostructures either using a single-band or multi-band k.p envelope function approximation. The software is fully open-source and it is released under the GNU general public license version 3 for full freedom of usage for applications in the fields of nano-electronics, optoelectronics, and solid-state device simulations.