Atomistic simulations of electronic and optical properties of semiconductor nanostructures

From National Research Council Canada

DOIResolve DOI: https://doi.org/10.1007/978-3-319-18633-7_5
AuthorSearch for: 1
Name affiliation
  1. National Research Council of Canada. Security and Disruptive Technologies
FormatText, Book chapter
Book titleNanoscale Materials and Devices for Electronics, Photonics and Solar Energy
Series titleNanostructure Science and Technology
ISSN1571-5744
2197-7976
ISBN978-3-319-18632-0
978-3-319-18633-7
Pages149–216
Abstract
We present a tutorial introduction to atomistic calculations of electronic and optical properties of semiconductor nanostructures. The systems of interest, self-assembled quantum dots and colloidal nanocrystals, are composed of thousands to millions of atoms, beyond the applicability of ab initio schemes. Our approach, implemented as the QNANO computational package, consists of (1) atomistic geometry optimization using the valence force-field (VFF) model, (2) calculation of single-particle states confined in a nanostructure using the tight-binding scheme, (3) computation of Coulomb interaction matrix elements using the atomistic wave functions, and (4) calculation of multi-exciton spectra and optical response functions using the configuration interaction approach coupled with Fermi’s Golden Rule. We illustrate this methodology by computing the single-particle states and the exciton fine structure of a self-assembled quantum dot, and by analyzing the multiexciton generation processes in colloidal nanocrystals.
Publication date
LanguageEnglish
Peer reviewedYes
NPARC number23000675
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