|
Title
|
|
|
|
Pentagonal monolayer crystals of carbon, boron nitride, and silver azide
| |
|
Author
|
|
|
|
| |
|
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. |
| |
|
Language
|
|
|
|
English
| |
|
Source (journal)
|
|
|
|
Journal of applied physics / American Institute of Physics. - New York, N.Y., 1937, currens
| |
|
Publication
|
|
|
|
New York, N.Y.
:
American Institute of Physics
,
2015
| |
|
ISSN
|
|
|
|
0021-8979
[print]
1089-7550
[online]
| |
|
DOI
|
|
|
|
10.1063/1.4930086
| |
|
Volume/pages
|
|
|
|
118
:10
(2015)
, 6 p.
| |
|
Article Reference
|
|
|
|
104303
| |
|
ISI
|
|
|
|
000361636900028
| |
|
Medium
|
|
|
|
E-only publicatie
| |
|
Full text (Publisher's DOI)
|
|
|
|
| |
|