Density functional theory studies on graphene/h-boron nitride hybrid nanosheets for supercapacitor electrode applications

Abstract

Pristine graphene (C32), hexagonal boron nitride (h-BN), and graphene/h-BN hybrid nanosheets were examined using density functional theory calculations in order to find their suitability as an electrode material for supercapacitor applications. The stability of the structure, charge density, electronic properties, and quantum capacitance of pristine graphene and graphene/h-BN hybrid nanosheets were studied. The structural optimization results reveal that all the nanosheets are stable with zero transverse displacement of atoms along the z-direction. Further, replacing the C–C pair with B–N altered the average bond length and angle, thereby maintaining structural stability. The interaction between graphene and h-BN is higher for C16B8N8 compared to other hybrid nanosheets because of the delocalized distribution of the electron density cloud. The doping of the B–N pair into the graphene nanosheet shifts the Fermi level into either the valence band or the conduction band based on the concentration of the B–N pair. Meanwhile, the effective mass is increased and is relatively high for the hybrid nanosheets with a localized state. The pristine B16N16 nanosheet exhibits a quantum capacitance of 31.539 μF cm⁻², while among the hybrid nanosheets, the C4B14N14 nanosheet exhibits a maximum quantum capacitance of 22.518 μF cm⁻², and from the outcomes, they are suitable as an electrode for asymmetric supercapacitors.