Title
Pentagonal monolayer crystals of carbon, boron nitride, and silver azide Pentagonal monolayer crystals of carbon, boron nitride, and silver azide
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
New York, N.Y. :American Institute of Physics ,
Subject
Physics
Source (journal)
Journal of applied physics / American Institute of Physics. - New York, N.Y., 1937, currens
Volume/pages
118(2015) :10 , 6 p.
ISSN
0021-8979
1089-7550
0021-8979
Article Reference
104303
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
In this study, we present a theoretical investigation of structural, electronic, and mechanical properties of pentagonal monolayers of carbon (p-graphene), boron nitride (p-B2N4 and p-B4N2), and silver azide (p-AgN3) by performing state-of-the-art first principles calculations. Our total energy calculations suggest feasible formation of monolayer crystal structures composed entirely of pentagons. In addition, electronic band dispersion calculations indicate that while p-graphene and p-AgN3 are semiconductors with indirect bandgaps, p-BN structures display metallic behavior. We also investigate the mechanical properties (in-plane stiffness and the Poisson's ratio) of four different pentagonal structures under uniaxial strain. p-graphene is found to have the highest stiffness value and the corresponding Poisson's ratio is found to be negative. Similarly, p-B2N4 and p-B4N2 have negative Poisson's ratio values. On the other hand, the p-AgN3 has a large and positive Poisson's ratio. In dynamical stability tests based on calculated phonon spectra of these pentagonal monolayers, we find that only p-graphene and p-B2N4 are stable, but p-AgN3 and p-B4N2 are vulnerable against vibrational excitations.
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