Effect of interaction between sulphur and nitrogen chains on the energy band structure of polythiazyl

Summary form only given. A large number of band structure calculations for polythiazyl [Polysulphur nitride (SN)/sub x/, polymer], of varying degree of sophistication have been reported in the literature. Yet our understanding of high conductivity of this polymer is poor. In most of the calculated band structure calculations, the helicity chain coupling have been ignored. A tight binding calculation Involving only nearest neighbor interactions fails to consider the helicity of the polymer. These approximations have been considered (1) as responsible for the inability of these band structures to explain the high conductivity of(SN)/sub x/. We have, therefore, calculated the band structure of (SN)/sub x/ Including the effect of next nearest neighbor in the resonance integrals by considering two infinite, Interpenetrating and interacting helics, one composed of sulphur atoms and the other of nitrogen atoms. A configuration interaction between the energies of the S-helix and N-helix then provides the energy bands of the (SN)/sub x/ helix. The results will be discussed in details.