Abstract :
The role of next-nearest-neighbor hopping interaction in determining the band structures and lattice configurations of combined polarons in pernigraniline-base polymer is explored on the basis of the Baranowski–Büttner–Voit (BBV) model. Numerical calculations show that the valence band extends to a larger range while the conduction band acts to the contrary, as the strength of the next-nearest-neighbor hopping interaction increases. The width of the Peierls gap and the number of the bound states trapped in have almost no changes. If the coupling strength β<0.15, the transition energy from the lower gap level to the higher one for a combined electron-polaron matches the long-lived 1.5 eV photoinduced absorption peak [J.M. Leng, R.P. McCall, K.R. Cromack, Y. Sun, S.K. Manohar, A.G. MacDiarmid, A.J. Epstein, Phys. Rev. B 48 (1993) 15719], and also supports the high temperature dispersion in the thermally stimulated depolarization current (TSDC) experiment [A.N. Papathanassiou, J. Grammatikakis, S. Sakkopoulos, E. Vitoratos, E. Dalas, J. Phys. Chem. Solids 63 (2002) 1771]. For a combined hole-polaron, new shallow level emerges when β∼0.12.
