Tunable band gaps of mono-layer hexagonal BNC heterostructures

We present an ab initio density functional theory (DFT)-based study of h-BN domain size effect on band gap of mono-layer h-BNC heterostructure modeled as (B3N3)x(C6)1−x. The atomic structures, electronic band structures, density of states and electron localization functions of h-BNC are examined as h-BN concentration ranged from 0% to 100%. We report that the electronic band gap energy of h-BNC can be continuously tuned in full range between that of two phases, graphene and h-BN, as a function of h-BN concentration. The origin of the tunable band gap in these heterostructures are due to the change in the electron localization with h-BN concentration.

► Modeling of domain size effect in mono-layer h-BNC heterostructures. ► Tuning band gap energy of h-BNC by h-BN concentrations. ► Continuously and quadratically tuned band gap in a wide range.