EFFECTS OF NEXT-NEAREST-NEIGHBOR HOPPING INTERACTION ON THE STRUCTURE OF ELECTRONIC ENERGY BANDS OF POLYDIACETYLENES

Abstract

Starting from the extensional model Hückel Hamiltonian containing the next-neighbor hopping interactions, the energy band structure and their variation have been studied for polydiacetylenes (PDA’s). With the increase of the next-neighbor hopping interaction parameter ρ the results show that: (1) the electronic state symmetry is broken, (2) the locations and the widths of energy bands have been changed, and (3) the energy gap becomes narrower and the total bandwidth broader. Finally, the effect of the nextneighbor hopping interactions on the band-structure is discussed.