Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.11851/8177
Title: Biphenylene monolayer as a two-dimensional nonbenzenoid carbon allotrope: a first-principles study
Authors: Bafekry, A.
Faraji, M.
Fadlallah, M. M.
Jappor, H. R.
Karbasizadeh, S.
Ghergherehchi, M.
Gogova, D.
Keywords: density functional theory
first-principles study
carbon allotrope
biphenylene monolayer
two-dimensional nonbenzenoid
Initio Molecular-Dynamics
Electronic-Properties
Graphene
Graphyne
Modulus
Network
Points
Issue Date: 2022
Publisher: Iop Publishing Ltd
Abstract: In a very recent accomplishment, the two-dimensional form of biphenylene network (BPN) has been fabricated. Motivated by this exciting experimental result on 2D layered BPN structure, herein we perform detailed density-functional theory-based first-principles calculations, in order to gain insight into the structural, mechanical, electronic and optical properties of this promising nanomaterial. Our theoretical results reveal the BPN structure is constructed from three rings of tetragon, hexagon and octagon, meanwhile the electron localization function shows very strong bonds between the C atoms in the structure. The dynamical stability of BPN is verified via the phonon band dispersion calculations. The mechanical properties reveal the brittle behavior of BPN monolayer. The Young's modulus has been computed as 0.1 TPa, which is smaller than the corresponding value of graphene, while the Poisson's ratio determined to be 0.26 is larger than that of graphene. The band structure is evaluated to show the electronic features of the material; determining the BPN monolayer as metallic with a band gap of zero. The optical properties (real and imaginary parts of the dielectric function, and the absorption spectrum) uncover BPN as an insulator along the zz direction, while owning metallic properties in xx and yy directions. We anticipate that our discoveries will pave the way to the successful implementation of this 2D allotrope of carbon in advanced nanoelectronics.
URI: https://doi.org/10.1088/1361-648X/ac2a7b
https://hdl.handle.net/20.500.11851/8177
ISSN: 0953-8984
1361-648X
Appears in Collections:Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü / Department of Material Science & Nanotechnology Engineering
PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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