Stability, electronic and magnetic properties of the Octagraphene-like boron nitride Nanosheets: In silico studies

ABSTRACT

The characterization of the structural, electronic, and magnetic properties of octagraphene-like boron-nitride: BN (B₃₂N₃₂H₂₄, B₃₇N₂₇H₂₄, and B₂₇N₃₇H₂₄), nanosheets were performed by means of density functional theory all-electron calculations at the HSEh1PBE/GGA level. Orbital 6–311G(d,p) basis sets were used. Non-stoichiometric B₃₇N₂₇H₂₄ and B₂₇N₃₇H₂₄ compositions: rich in boron or nitrogen atoms, forming homonuclear B or N bonds, respectively, were chosen. The obtained results reveal that these BN nanosheets reach structural stability in the anionic form, where semiconductor behaviors are promoted. Indeed, the HOMO-LUMO gap values are: 5.09, 1.48 and 2.53 eV, for stoichiometric and non-stoichiometric models, respectively. Whereas the magnetic moments are coming from the boron atoms in all cases (1.0 bohrs magneton). The rich in boron and nitrogen nanosheets presents high-polarity; either in the gas phase or embedded in aqueous mediums like water. Also appears low chemical reactivity, signifying potential applicability as nanovehicles of pharmaceutical species. The nanosheets rich in boron atoms are promising candidates for the design of nanosensors, because they possess low-work functions, mainly arising from the homonuclear boron bond formation.

KEYWORDS:

• Octagraphene, OG-BN Nanosheets
• Homonuclear bonds
• Magnetism
• DFT theory

Acknowledgments

This study was funded by VIEP-BUAP and Cuerpo Académico Ingeniería en Materiales (grant CHAE−ING18-G, BUAP-CA-177 and BAHA−ING18−G). We thank the support given by the National Laboratory Supercomputing Southeast housed in the BUAP. M. Castro acknowledges financial support provided by DGAPA−UNAM, under Project PAPIIT IN−212315, and from Facultad de Química, under the PAIP−FQ program.

Additional information

Funding

This work was supported by the Vicerrrectoria de Investigacion y Estudios de Posgrado-BUAP (CHAE-ING18-G).