Computational study of X-doped hexagonal boron nitride (h-BN): structural and electronic properties (X = P, S, O, F, Cl).
Band gap
DFT study
Doping
Electronic properties
Hexagonal boron nitride
Journal
Journal of molecular modeling
ISSN: 0948-5023
Titre abrégé: J Mol Model
Pays: Germany
ID NLM: 9806569
Informations de publication
Date de publication:
08 Jan 2021
08 Jan 2021
Historique:
received:
11
09
2020
accepted:
22
12
2020
entrez:
8
1
2021
pubmed:
9
1
2021
medline:
9
1
2021
Statut:
epublish
Résumé
Hexagonal boron nitride (h-BN), with insulating band gap (> 6 eV) 2D material, has attracted extensive attentions. To discover potential applications in optoelectronic devices, modulation in electrical conductivity (n or p type) plays a significant role. In this paper, the structural and electronic properties of energetically stable doped boron nitride monolayer via ab initio calculations have been reported. Our basic focus is on fine tuning of the band gap with replacement of a number of elements by varying the dopant site. Our results show the opportunity to induce a reduced band gap values with smaller concentration of dopants, and also show many interesting physical properties with better structural stabilities, in X-doped BN sheet (X = P, S, O, F, Cl).
Identifiants
pubmed: 33415475
doi: 10.1007/s00894-020-04659-z
pii: 10.1007/s00894-020-04659-z
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
31Références
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