Investigating the effect of electric field on the B3N3-ring doped nanographene–C60 composite by SCC-DFTB methods

The two model of nanographene–C60 and BNG–C60 composites were constructed to investigate their electronic structures and field-emission characteristics, aiming to guide the design of field emission devices. The structural stability, molecular orbital energy levels, local electron density distributions, work functions, and the Mulliken charges of both composites were systematically explored by using the self-consistent charge density functional tight-binding method. The results reveal that an external electric field can significantly modulate the electronic structures, interatomic bonding patterns, local electron density distributions, and electronic energy spectra of these composites. As the electric field strength increases, the orbital energy of the composites rises while the work function decreases, which has a positive effect on the improvement of the field emission properties and provides theoretical support for their potential as field-emitting materials. Furthermore, the composites exhibit notable changes in their maximum absorption wavelengths and vibronic intensities under the influence of an electric field, suggesting promising applications in optoelectronic materials.