Electronic properties of several two dimensional halides from ab initio calculations.
density functional theory
electronic properties
halide monolayers
Journal
Beilstein journal of nanotechnology
ISSN: 2190-4286
Titre abrégé: Beilstein J Nanotechnol
Pays: Germany
ID NLM: 101551563
Informations de publication
Date de publication:
2019
2019
Historique:
received:
10
12
2018
accepted:
19
03
2019
entrez:
26
4
2019
pubmed:
26
4
2019
medline:
26
4
2019
Statut:
epublish
Résumé
Using density functional theory, we study the electronic properties of several halide monolayers. We show that their electronic bandgaps, as obtained with the HSE hybrid functional, range between 3.0 and 7.5 eV and that their phonon spectra are dynamically stable. Additionally, we show that under an external electric field some of these systems exhibit a semiconductor-to-metal transition.
Identifiants
pubmed: 31019869
doi: 10.3762/bjnano.10.82
pmc: PMC6466728
doi:
Types de publication
Journal Article
Langues
eng
Pagination
823-832Références
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