Nanohybrids with tunable band gap and low electron effective mass: Graphenes doped by multiple boron nitrogen domains

Abstract

Two-dimensional (2-D) hexagonal boron–nitrogen–carbon (h-BNC) has long been considered as an important candidate material for the next generation of semiconductor electronic devices. Nevertheless, simply controlling the concentration of BN cannot effectively regulate the electronic properties. It is highly required to develop a more efficient doping strategy with the involvement of the geometrical morphology and arrangement of the BN domain. Inspired by recent experimental evidence that BN dopants preferentially form regularly shaped BN nanodomains on graphene by controlling precursors and high-temperature environments, in this work, for the first time, we investigate the effects of embedded BN domains of different shapes, sizes, and numbers on the electrical properties and thermodynamic stability of 2-D h-BNC nanohybrids using density functional theory.It is demonstrated that a doping mode with multiple small BN domains can effectively achieve a wide range of tunable band gap engineering of graphene, better than routinelysingle large BN domain.Meanwhile, multiple BN domain-modified graphene can maintain the excellent carrier mobility of intrinsic graphene.This unique behavior can be attributed to more boundary B/N atoms in the multiple BN domain doping h-BNC structures. Our simulation provides new conceptual insight into the doping configuration design for 2-D nanomaterials.