The electronic structure of nanoscale interfaces

From National Research Council Canada

DOIResolve DOI: https://doi.org/10.1080/08927022.2017.1313417
AuthorSearch for: 1
Name affiliation
  1. National Research Council of Canada. Security and Disruptive Technologies
FormatText, Article
Subjectelectronic structure; level alignment; density functional theory; GW
Abstract
We review approaches to determining the electronic structure and orbital level alignment at nanoscale interfaces. Errors introduced by common exchange–correlation functionals used in Kohn–Sham density functional theory are discussed. We discuss level alignment results based on many-body perturbation theory within the GW approximation, and highlight the technical challenges and solutions faced when applying this approach to nanoscale interfaces.
Publication date
PublisherTaylor & Francis
In
  • Molecular Simulation 43, no. 10-11: 850–860.
LanguageEnglish
Peer reviewedYes
NPARC number23003149
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