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Issue 19, 2013
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Borocarbonitrides, BxCyNz

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Abstract

Various forms of carbon, especially the nanocarbons, have received considerable attention in recent years. There has also been some effort to investigate borocarbonitrides, BxCyNz, comprising besides carbon, the two elements on either side. Although uniformly homogeneous compositions of borocarbonitrides may be difficult to generate, there have been attempts to prepare them by solid state as well as gas phase reactions. Some of the products so obtained show evidence for the presence of BCN networks. Then, there are composites (G–BN) containing hexagonal BN (h-BN) and graphene (G) domains, G1−x(BN)x, in varying proportions. Nanotubes of BxCyNz have been reported by several workers. The borocarbonitrides exhibit some interesting electronic and gas adsorption properties. Thus, some of the preparations show selective CO2 adsorption. They also exhibit excellent characteristics for supercapacitor applications. In order to understand the nature of these understudied materials, it is necessary to examine the results from first-principles calculations. These calculations throw light on the variation in the band gap of G–BN with the concentration of h-BN, for different geometries of the domains and their boundaries. The possibility of formation of Stone–Wales (SW) defects at the interfaces of graphene and h-BN has been studied and the estimates of the formation energies of SW defects at the interfaces are ∼4 to 6 eV. The presence of such defects at the interfaces influences the electronic structure near the band gap and the associated properties. For example, adsorption of CH4 and CO2 occurs with significantly stronger binding at the interfacial defects.

Graphical abstract: Borocarbonitrides, BxCyNz

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Publication details

The article was received on 03 Dec 2012, accepted on 01 Feb 2013 and first published on 01 Feb 2013


Article type: Feature Article
DOI: 10.1039/C3TA01345F
Citation: J. Mater. Chem. A, 2013,1, 5806-5821
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    Borocarbonitrides, BxCyNz

    N. kumar, K. Moses, K. Pramoda, S. N. Shirodkar, A. K. Mishra, U. V. Waghmare, A. Sundaresan and C. N. R. Rao, J. Mater. Chem. A, 2013, 1, 5806
    DOI: 10.1039/C3TA01345F

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