Band offset in semiconductor heterojunctions.
band alignment
band gap
density functional theory
semiconductors
Journal
Journal of physics. Condensed matter : an Institute of Physics journal
ISSN: 1361-648X
Titre abrégé: J Phys Condens Matter
Pays: England
ID NLM: 101165248
Informations de publication
Date de publication:
05 Aug 2021
05 Aug 2021
Historique:
received:
07
05
2021
accepted:
20
07
2021
pubmed:
21
7
2021
medline:
21
7
2021
entrez:
20
7
2021
Statut:
epublish
Résumé
Semiconductor heterojunctions are widely applied in solid-state device applications, including semiconductor lasers, solar cells, and transistors. In photocatalysis they are of interest due to their capability to hinder charge carriers' recombination. A key role in the performance of heterojunctions is that of the alignment of the band edges of the two units composing the junction. In this work, we compare the performances of three widely applied approaches for the simulation of semiconductors heterostructures, based on density functional theory calculations with hybrid functionals. We benchmark the band offsets of ten semiconductors heterostructures for which experimental values are available: AlP/GaP, AlP/Si, AlAs/GaAs, AlAs/Ge, GaAs/Ge, GaP/Si, ZnSe/Ge, ZnSe/AlAs, ZnSe/GaAs, and TiO
Identifiants
pubmed: 34284370
doi: 10.1088/1361-648X/ac1620
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Informations de copyright
© 2021 IOP Publishing Ltd.