Designing two-dimensional dodecagonal boron nitride

Title
Designing two-dimensional dodecagonal boron nitride
Publication Date
2022-01-21
Author(s)
Suzuki, Hajime
Miyazato, Itsuki
Hussain, Tanveer
( author )
OrcID: https://orcid.org/0000-0003-1973-4584
Email: thussai3@une.edu.au
UNE Id une-id:thussai3
Ersan, Fatih
Maeda, Satoshi
Takahashi, Keisuke
Type of document
Journal Article
Language
en
Entity Type
Publication
Publisher
Royal Society of Chemistry
Place of publication
United Kingdom
DOI
10.1039/D1CE01354H
UNE publication id
une:1959.11/55833
Abstract

Two-dimensional dodecagonal boron nitride is designed via first principles calculations. Calculations unveil that the proposed two-dimensional dodecagonal boron nitride is energetically stable and less dense than what is observed with hexagonal and octagonal configurations of two-dimensional boron nitride. Furthermore, it is found that modifying the atomic configuration of two-dimensional boron nitride can tune the band structure. In particular, a direct bandgap of 5.2 eV is observed for two-dimensional dodecagonal boron nitride while a direct bandgap of 5.79 eV and an indirect bandgap of 5.20 eV are observed for the hexagonal and octagonal configurations, respectively. Thus, tailoring atomic configurations demonstrates the possibility to tune the electric band structures of two-dimensional materials.

Link
Citation
CrystEngComm, 24(3), p. 471-474
ISSN
1466-8033
Start page
471
End page
474

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