Biphenylene monolayer as a two-dimensional nonbenzenoid carbon allotrope: a first-principles study
- 27 September 2021
- journal article
- research article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 34 (1), 015001
- https://doi.org/10.1088/1361-648x/ac2a7b
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 Youngs modulus has been computed as 0.1 TPa, which is smaller than the corresponding value of graphene, while the Poissons 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.Keywords
Funding Information
- Korea government
- National Research Foundation of Korea
This publication has 48 references indexed in Scilit:
- Graphenylene, a unique two-dimensional carbon network with nondelocalized cyclohexatriene unitsJournal of Materials Chemistry C, 2012
- Shear Modulus of Monolayer Graphene Prepared by Chemical Vapor DepositionNano Letters, 2012
- PHON: A program to calculate phonons using the small displacement methodComputer Physics Communications, 2009
- Young’s modulus of graphene: A molecular dynamics studyPhysical Review B, 2009
- Ab InitioMany-Body Effects in GraphenePhysical Review Letters, 2008
- Superior Thermal Conductivity of Single-Layer GrapheneNano Letters, 2008
- Applications of WS2(MoS2) inorganic nanotubes and fullerene-like nanoparticles for solid lubrication and for structural nanocompositesJournal of Materials Chemistry, 2005
- Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]Physical Review Letters, 1997
- Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germaniumPhysical Review B, 1994
- Special points for Brillouin-zone integrationsPhysical Review B, 1976