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Prediction of a new graphenelike Si2BN solid

Antonis N. Andriotis, Ernst Richter, and Madhu Menon
Phys. Rev. B 93, 081413(R) – Published 26 February 2016

Abstract

While the possibility to create a single-atom-thick two-dimensional layer from any material remains, only a few such structures have been obtained other than graphene and a monolayer of boron nitride. Here, based upon ab initio theoretical simulations, we propose a new stable graphenelike single-atomic-layer Si2BN structure that has all of its atoms with sp2 bonding with no out-of-plane buckling. The structure is found to be metallic with a finite density of states at the Fermi level. This structure can be rolled into nanotubes in a manner similar to graphene. Combining first- and second-row elements in the Periodic Table to form a one-atom-thick material that is also flat opens up the possibility for studying new physics beyond graphene. The presence of Si will make the surface more reactive and therefore a promising candidate for hydrogen storage.

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  • Received 9 July 2015
  • Revised 8 February 2016

DOI:https://doi.org/10.1103/PhysRevB.93.081413

©2016 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Antonis N. Andriotis*

  • Institute of Electronic Structure and Laser, FORTH, P.O. Box 1527, 71110 Heraklio, Crete, Greece

Ernst Richter

  • Daimler AG, RD/EKB, Wilhelm-Runge-Straße 11, 89081 Ulm, Germany

Madhu Menon

  • Center for Computational Sciences, University of Kentucky, Lexington, Kentucky 40506, USA

  • *andriot@iesl.forth.gr
  • ernst.richter@daimler.com
  • super250@uky.edu

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Issue

Vol. 93, Iss. 8 — 15 February 2016

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