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Issue 44, 2018, Issue in Progress
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BxCyNz hybrid graphenylene: stability and electronic properties

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Abstract

Interest in hybrid monolayers with arrangements that differ from that of the honeycomb lattice has been growing. However, systematic investigations on the properties of these structures are still lacking. In this work, we combined density functional theory (DFT) and molecular dynamics (MD) simulations to study the stability and electronic properties of nanosheets composed of B, C, and N atoms arranged in the pattern of the carbon allotrope graphenylene. We considered twenty structures with varied atomic arrangements and stoichiometries, which we call BxCyNz hybrid graphenylenes. We calculated the formation energy for each arrangement, and found that it decreases as the number of B–C and N–C bonds decreases. We also found that the structure with minimum energy has stoichiometry B2CN and an atomic arrangement with BN and C stripes connected along the zigzag direction. Regarding the electronic properties, we found that all investigated structures are semiconductors, with band gaps ranging from 0.14 to 1.65 eV. Finally, we found that the optimized hybrid lattices presented pores of varied sizes and shapes. This diversity in pore geometry suggests that these structures might be particularly suited for molecular sieve applications.

Graphical abstract: BxCyNz hybrid graphenylene: stability and electronic properties

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Publication details

The article was received on 13 Mar 2018, accepted on 21 May 2018 and first published on 10 Jul 2018


Article type: Paper
DOI: 10.1039/C8RA02188K
Citation: RSC Adv., 2018,8, 24847-24856
  • Open access: Creative Commons BY license
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    BxCyNz hybrid graphenylene: stability and electronic properties

    A. Freitas, L. D. Machado, C. G. Bezerra, R. M. Tromer, L. F. C. Pereira and S. Azevedo, RSC Adv., 2018, 8, 24847
    DOI: 10.1039/C8RA02188K

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