BN Doping in the Realm of Two-Dimensional Fullerene Network for Unparalleled Structural, Electronic, Optical, and HER Advancements: A Cutting-Edge DFT Investigation

Abstract

The doping of lighter non-metals like boron and nitrogen into graphene represents a promising advancement in the field of nano-electronic devices, particularly in the development of field-effect transistors (FETs). These doped two-dimensional (2D) materials offer improved stability and enhanced adsorption characteristics compared to pure graphene. Notably, It displays semiconducting behavior, resulting in higher conductivity and carrier mobility. In this study, we investigate 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 C60, C58B1N1, and C54B3N3 exhibit band gaps of approximately 0.97 eV (1.5 eV), 1.08 eV (1.9 eV), and 1.05 eV (1.6 eV), respectively, as obtained from PBE (HSE) calculations. Moreover, according to the deformation potential theory, both doped sheets exhibit ultra-high conductivity at elevated temperature). These results are highly promising and underscore the significance of a single pair of BN dopants in fullerene (C58B1N1) monolayers for the advancement of next-generation 2D nanoelectronic and photonics applications.