Exploring the effect of BN doping in two-dimensional fullerene networks through first principle simulations

Abstract

The doping of lighter non-metals like boron and nitrogen into fullerene $\left(C_{60}\right)$ represents a promising advancement in the field of nanoelectronic devices. These doped two-dimensional (2D) materials offer improved stability and enhanced adsorption characteristics compared to pure form. Notably, It displays semiconducting behaviour, resulting in higher conductivity and carrier mobility. This study investigates the structural, electronic, optical, and conductivity/carrier transport properties of 2D polymer sheets made of fullerene, both with and without boron and nitrogen doping. We employ density functional theory (DFT) with PBE and HSE functionals, considering the inclusion of van der Waals (vdW) interactions. The research findings indicate that the $2D$ sheets of $C_{60},C_{58}{B}_1{N}_1$, and $C_{54}{B}_3{N}_3$ exhibit band gaps of approximately $0.97eV\left(1.51eV\right),1.08eV\left(1.65eV\right)$, and $1.05eV\left(1.56eV\right)$, respectively, as obtained from PBE (HSE) calculations. Moreover, according to the deformation potential theory, $C_{58}{B}_1{N}_1$ exhibit ultra-high conductivity (${10}^{14}{\Omega }^{-1}{cm}^{-1}{s}^{-1}$ at room temperature). These sheets display cohesive energies of −8.76, −8.72, and $-8.67eV$, respectively, indicating their stability. These results are promising and underscore the significance of a single pair of $BN$ dopants in fullerene monolayers for advancing next-generation 2D nano-electronic applications.