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Issue 61, 2017
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Structural properties and strain engineering of a BeB2 monolayer from first-principles

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Abstract

Boron-based two-dimensional materials have extremely rich structures and excellent physical properties. Using a particle-swarm optimization (PSO) method and first-principles calculations, we performed a comprehensive search for the structure of a two-dimensional BeB2 monolayer. We found new configurations with lower energy compared with the previously reported α phase, namely the β, γ, and δ structures. Among those structures, the δ phase is found to have the lowest energy and we examined its dynamic as well as its thermodynamic stabilities. Then through strain engineering, we found a metal–semimetal transition in the α phase (under about 5% biaxial compressive strain) and in the δ phase (under about 3.2% and 7% biaxial tensile strain). As the compressive strain increases to 7%, the BeB2 sheets of the β phase and γ phase strongly twist, becoming more stable than the δ system. More interestingly, we found that Be atoms could penetrate the B atomic layer in the γ system under 2.5% tensile strain. All the predicted effects demonstrate the rich physical properties of the two-dimensional BeB2 monolayer.

Graphical abstract: Structural properties and strain engineering of a BeB2 monolayer from first-principles

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Publication details

The article was received on 28 Jun 2017, accepted on 27 Jul 2017 and first published on 04 Aug 2017


Article type: Paper
DOI: 10.1039/C7RA07137J
Citation: RSC Adv., 2017,7, 38410-38414
  • Open access: Creative Commons BY license
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    Structural properties and strain engineering of a BeB2 monolayer from first-principles

    F. Jia, Y. Qi, S. Hu, T. Hu, M. Li, G. Zhao, J. Zhang, A. Stroppa and W. Ren, RSC Adv., 2017, 7, 38410
    DOI: 10.1039/C7RA07137J

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