AbstractBy using density-functional tight-binding method we have calculated the electronic structure of graphene quantum dot (GQD)-fullerene hybrid systems and explored the efficacy of their use in designing solar cells. We have shown that the electronic energy levels of the nanohybrids can be tuned either by varying the size of the quantum dots or by proper functionalization of the quantum dot (QD). The GQD-fullerene nanohybrids form type-I or type-II band energy alignment depending upon the size of the GQD. Thus, hybrid systems with smaller sized QDs form type-II band energy alignment while those of larger GQDs form type-I alignment. The type-II band alignment confirms the spatial charge separation for the systems and thus the rate of recombination of charge carriers will be low. The value of
The electronic structure of a graphene quantum dot: electric field-induced evolution in two subspaces