2D boron nitride incorporating homonuclear boron bonds: stabilized in neutral, anionic and cationic charge

Abstract

In this work, by means of molecular simulation, we propose two new armchair boron nitride (BN) nanosheets with homonuclear boron bonds with chemical compositions: B30N24H18 and B33N21H18 under the scheme of the density functional theory at the level HSEh1PBE/6–311 + + g(d,p). The main characteristic that these nanosheets contain is that the homonuclear boron bonds are concentrated at the central zone and the periphery of the central hexagon (B3N3) of the nanosheets, forming pentagonal and triangular geometries. These structural arrangements generate high cohesion energy (for neutral charge − 10.94 and − 10.10 eV/atom, respectively) compared to the nanosheet with heteronuclear bonds (pristine). Also, as a result of quantum simulations, these nanosheets present an insulator (pristine BNNs)—semiconductor (B30N24H18 nanosheet)—conductor-like (B33N21H18 nanosheet) transition. In addition, it is revealed high polarity (in range of 0.30–4.55 D) and possible magnetic behavior for B33N24H18 composition (2.0 magneton bohr). The two nanosheets are stabilized with global neutral charge, anion (− 1|e|) and cation (+ 1|e|), which could be of great interest in the adsorption process and drug delivery.