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

Abstract

ABSTRACTThe 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.