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Issue 18, 2017
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Prediction of a new BeC monolayer with perfectly planar tetracoordinate carbons

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Abstract

Recently, there has been a growing interest in exploring planar hypercoordinate carbons in two-dimensional nanostructures. However, atomic monolayers with ideal planar hypercoordinate carbon are quite rare due to the challenge in stabilizing the exotic motifs. We predicted a global minimum two-dimensional BeC monolayer using the global particle-swarm optimization method. Each carbon binds peripheral four atoms in the same plane, forming a perfectly planar tetracoordinate carbon moiety. The cohesive energy, phonon-spectrum and mechanical stability criteria confirm the stability of monolayer BeC. In addition, the BeC monolayer has a large in-plane stiffness (145.54 N m−1) and thermo-dynamical stability (up to 2000 K). Furthermore, BeC is an indirect semiconductor with a band gap of 1.01 eV and possesses exceptionally high carrier mobilities (∼104 cm2 V−1 s−1), rendering it suitable for application in electronics and photoelectronics.

Graphical abstract: Prediction of a new BeC monolayer with perfectly planar tetracoordinate carbons

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Supplementary files

Article information


Submitted
01 Feb 2017
Accepted
29 Mar 2017
First published
04 Apr 2017

Nanoscale, 2017,9, 5854-5858
Article type
Paper

Prediction of a new BeC monolayer with perfectly planar tetracoordinate carbons

C. Liu, H. Zhu, X. Ye and X. Yan, Nanoscale, 2017, 9, 5854
DOI: 10.1039/C7NR00762K

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