Biphenylene monolayer as a two-dimensional nonbenzenoid carbon allotrope: a first-principles studyVisa övriga samt affilieringar
2022 (Engelska)Ingår i: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 34, nr 1, artikel-id 015001Artikel i tidskrift (Refereegranskat) Published
Abstract [en]
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.
Ort, förlag, år, upplaga, sidor
IOP Publishing Ltd , 2022. Vol. 34, nr 1, artikel-id 015001
Nyckelord [en]
density functional theory; first-principles study; carbon allotrope; biphenylene monolayer; two-dimensional nonbenzenoid
Nationell ämneskategori
Den kondenserade materiens fysik
Identifikatorer
URN: urn:nbn:se:liu:diva-180880DOI: 10.1088/1361-648X/ac2a7bISI: 000711172400001PubMedID: 34571501OAI: oai:DiVA.org:liu-180880DiVA, id: diva2:1609436
Anmärkning
Funding Agencies|National Research Foundation of Korea (NRF) - Korea government (MSIT) [NRF-2015M2B2A4033123]
2021-11-082021-11-082021-11-08