Hf. Hu et al., The electronic band structure of polydiacetylenes with second- and third-neighbor hopping interaction, CAN J PHYS, 79(4), 2001, pp. 749-756
We have studied the energy band structure of polydiacetylenes (PDAs) using
the extensional Huckel Hamiltonian that includes the nonnearest-neighbor ho
pping interactions. The results show that with increase in the nonnearest-n
eighbor hopping interaction parameters rho (1) and rho (2), (i) the energy
band symmetry is broken and the energy gap 2 Delta has changed, (ii) the lo
cations and the widths of energy bands have changed and their shifts depend
mainly on rho (1) (next-neighbor hopping interactions), and (iii) the ener
gy gap 2 Delta depends mainly on rho (2) (third-neighbor hopping interactio
ns), the effects of the nonnearest-neighbor hopping interaction on the band
structure are discussed.