Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/5564
Title: Pentagonal monolayer crystals of carbon, boron nitride, and silver azide
Authors: Yağmurcukardeş, Mehmet
Şahin, Hasan
Kang, J.
Torun, E.
Peeters, François M.
Senger, Ramazan Tuğrul
Keywords: Graphene
Boron nitride
Calculations
Poisson ratio
Strain
Issue Date: Sep-2015
Publisher: American Institute of Physics
Source: Yağmurcukardeş, M., Şahin, H., Kang, J., Torun, E. , Peeters, F. M., and Senger, R. T. (2015). Pentagonal monolayer crystals of carbon, boron nitride, and silver azide. Journal of Applied Physics, 118(10). doi:10.1063/1.4930086
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.
URI: http://doi.org/10.1063/1.4930086
http://hdl.handle.net/11147/5564
ISSN: 0021-8979
0021-8979
1089-7550
Appears in Collections:Physics / Fizik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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