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Structural and Electronic Properties of BCN Nanoflakes via Graph Theory

SHUSIL BHUSAL, JONGHOON LEE, AJIT K. ROY

Abstract


Boron-carbon-nitride (BCN), a ternary system, enables us to compose a wide variety of novel materials due to their unique mechanical, thermal, and electrical properties. We study two-dimensional structures called nanoflakes made of boron, carbon, and nitrogen atoms arranged in hexagonal lattice structures. The physical properties of these nanostructures, in general, are functions of the overall shape, stoichiometric ratio of boron carbon and nitrogen atoms, and their distribution. In this study, we utilize graph theory to randomly generate these structures, forming three different phases: hexagonal graphene, hexagonal boron nitride, and hexagonal BCN in various proportions. We perform density functional theory (DFT) simulations to obtain the optimized nanoflake structures and analyze the electronic structure. Our results have important implications for future studies of novel materials based on BCN nanoflakes and their experimental realizations.


DOI
10.12783/asc36/35864

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References


Novoselov, K. S. et al. “Electric field effect in atomically thin carbon films,†Science 306, 666–669 (2004).

Nair, R. R. et al. “Fine structure constant defines visual transparency of graphene,†Science 320, 1308 (2008).

Lee, C., Wei, X., Kysar, J. W. & Hone, J. “Measurement of the elastic properties and intrinsic strength of monolayer graphene,†Science 321, 385–388 (2008).

Balandin, A. A. et al. “Superior thermal conductivity of single-layer graphene,†Nano Lett. 8, 902–907 (2008).

Pumera, M. “Electrochemistry of graphene: new horizons for sensing and energy storage,†The Chemical Record vol. 9 211–223 (2009).

Geim, A. K. & Novoselov, K. S. “The rise of graphene†Nature Materials vol. 6 183–191 (2007).

Liao, L. et al. “High-speed graphene transistors with a self-aligned nanowire gate,†Nature 467, 305–308 (2010).

Liu, M. et al. “A graphene-based broadband optical modulator,†Nature 474, 64–67 (2011).

Li, X., Rui, M., Song, J., Shen, Z. & Zeng, H. “Carbon and Graphene Quantum Dots for Optoelectronic and Energy Devices: A Review,†Advanced Functional Materials vol. 25 4929–4947 (2015).

Pakdel, A., Bando, Y. & Golberg, D. “Nano boron nitride flatland,†Chem. Soc. Rev. vol. 43

–959 (2014).

Corso, M. et al. “Boron Nitride Nanomesh,†ChemInform vol. 35 (2004).

Ci, L. et al. “Atomic layers of hybridized boron nitride and graphene domains,†Nature Materials vol. 9 430–435 (2010).

Han, W.-Q., Yu, H.-G. & Liu, Z. “Convert graphene sheets to boron nitride and boron nitride–carbon sheets via a carbon-substitution reaction†Applied Physics Letters vol. 98 203112 (2011).

Lei, W. et al. “Large scale boron carbon nitride nanosheets with enhanced lithium storage capabilities,†Chem. Commun. 49, 352–354 (2013).

Qin, L., Yu, J., Kuang, S., Xiao, C. & Bai, X. “Few-atomic-layered boron carbonitride nanosheets prepared by chemical vapor deposition,†Nanoscale 4, 120–123 (2012).

Peng, Q. & De, S. “Tunable band gaps of mono-layer hexagonal BNC heterostructures,†Physica E: Low-dimensional Systems and Nanostructures vol. 44 1662–1666 (2012).

Raidongia, K. et al. “BCN: A Graphene Analogue with Remarkable Adsorptive Properties,†Chemistry - A European Journal vol. 16 149–157 (2010).

Nozaki, H. & Itoh, S. “Structural stability of BC2N,†Journal of Physics and Chemistry of Solids vol. 57 41–49 (1996).

Kuc, A., Heine, T. & Seifert, G. “Structural and electronic properties of graphene nanoflakes,†Physical Review B vol. 81 (2010).


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