The electronic structure of nanoscale interfaces

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.

Keywords:

• Electronic structure
• level alignment
• density functional theory
• GW

Acknowledgements

We thankfully acknowledge our various co-authors and collaborators over the years that have aided greatly in our understanding of electronic structure at interfaces.

Notes

No potential conflict of interest was reported by the author.

Additional information

Funding

Funding was provided by NSERC; National Research Council Canada.