Prediction of a new BeC monolayer with perfectly planar tetracoordinate carbons.

Nanoscale

Key Laboratory of Radio Frequency and Micro-Nano Electronics of Jiangsu Province, College of Electronic Science and Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210023, China.

Published: May 2017

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) 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 (∼10 cm V s), rendering it suitable for application in electronics and photoelectronics.

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http://dx.doi.org/10.1039/c7nr00762kDOI Listing

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