Título:	On the electronic structure of a recently synthesized graphene-like BCN monolayer from bis-BN cyclohexane with single-atom vacancies : a DFT study
Autor(es):	Santos, Ramiro M. dos Giozza, William F. Sousa Júnior, Rafael Timóteo de Silva Filho, Demétrio Antônio da Ribeiro Júnior, Luiz Antônio
ORCID:	https://orcid.org/0000-0002-3003-3458 https://orcid.org/0000-0003-1101-3029 https://orcid.org/0000-0002-7103-4780 https://orcid.org/0000-0001-7468-2946
Assunto:	Carbono Nitreto de boro
Data de publicação:	9-Abr-2021
Editora:	IOP Publishing Ltd
Referência:	SANTOS, Ramiro M. dos et al. On the electronic structure of a recently synthesized graphene-like BCN monolayer from bis-BN cyclohexane with single-atom vacancies: a DFT study. Electronic Structure, v. 3, n. 1, 2021.
Abstract:	Since the rising of graphene, boron nitride monolayers have been deeply studied due to their structural similarity with the former. A hexagonal graphene-like boron–carbon–nitrogen (h-BCN) monolayer was synthesized recently using bis-BN cyclohexane (B2N2C2H12) as a precursor molecule. Herein, we investigated the electronic and structural properties of this novel BCN material, in the presence of single-atom (boron, carbon, or nitrogen) vacancies, by employing density functional theory calculations. The stability of these vacancy-endowed structures is verified from cohesion energy calculations. Results showed that a carbon atom vacancy strongly distorts the lattice leading to breaking on its planarity and bond reconstructions. The single-atom vacancies induce the appearance of flat midgap states. A significant degree of charge localization takes place in the vicinity of these defects. It was observed a spontaneous magnetization only for the boron-vacancy case, with a magnetic dipole moment about 0.87 μB.Our calculations predicted a direct electronic bandgap value of about 1.14 eV. Importantly, this bandgap value is intermediate between gapless graphene and insulating hexagonal boron nitride.
Versão da editora:	https://iopscience.iop.org/article/10.1088/2516-1075/abef57
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