A comparative computational study on the BN ring doped nanographenes

Abstract

The electronic, optical, energetic, and structural properties of a HBC (hexa-peri-hexabenzocoronene) nanographene and its central benzene- and coronene-like BN substituted forms, and also full BN analogue were investigated using density functional theory. It was found that a larger number of carbon atoms cause a more negative cohesive energy and, thereby a greater structural stability. Our nucleus independent chemical shift analysis indicates that the aromaticity and Clar’s sextet rule determine the relative stability of these structures. The benzene-like or coronene-like doping makes the HBC more insulator or semiconductor. Electron-hole Frenkel type exciton binding energy was predicted and calculated to be nearly identical for all nanographenes in the range of 0.61–0.69eV. The coronene-like BN-doped HBC (BN2-HBN) shows higher conductivity due to very narrow optical and HOMO-LUMO energy gap. Partial density of states analysis indicates that the BN2-HBC electronically can be assumed a full BN whose peripheral atoms are replaced by carbon atoms. These carbon atoms are responsible for new states which are appeared within the gap.