Pentagonal Monolayer Crystals of Carbon, Boron Nitride, and Silver Azide

M. Yagmurcukardes; H. Sahin; J. Kang; E. Torun; F. M. Peeters; R. T. Senger

doi:10.1063/1.4930086

paper

Pentagonal Monolayer Crystals of Carbon, Boron Nitride, and Silver Azide

arXiv:1510.01166 · 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-B $_{2}$ N $_{4}$ and p-B $_{4}$ N $_{2}$ ) and silver azide (p-AgN $_{3}$ ) 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-AgN $_{3}$ 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-B $_{2}$ N $_{4}$ and p-B $_{4}$ N $_{2}$ have negative Poisson's ratio values. On the other hand, the p-AgN $_{3}$ 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-B $_{2}$ N $_{4}$ are stable, but p-AgN $_{3}$ and p-B $_{4}$ N $_{2}$ are vulnerable against vibrational excitations.

7 pages, 5 figures, J. Appl. Phys. 118, 104303 (2015)

Pentagonal Monolayer Crystals of Carbon, Boron Nitride, and Silver Azide

Abstract

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