Structural and electronic properties of BN co-doped and BN analogue of twin graphene sheets: A density functional theory study

Abstract

Twin graphene is a new allotrope of carbon that exhibits semiconducting properties. In the present work, structural and electronic properties of BN co-doped twin graphene and twin graphene-like BN-C sheets were studied by density functional theory. The thermal stability of these sheets was confirmed by calculation of the cohesive and formation energies. Negative cohesive and formation energies depict that BN substitution process in twin graphene sheet is exothermic and all twin graphene-like BN-C sheets are thermodynamically feasible. It is found that BN doping modifies significantly atomic structure and electronic properties of twin graphene. The energy band gaps of graphene-like BN-C sheets increase with increasing the number of BN pairs. When all C atoms in pristine twin graphene were substituted by BN pairs, the pristine twin graphene changes from semiconductor to insulator. Our results suggest new two-dimensional structures with desired energy band gap for use in nanoelectronic devices.