Band structure and charge-density calculations for(SN)xchains

Abstract

We present the results of linear-combination-of-atomic-orbitals calculations for the electronic structure of polysulfurnitride chains with three different planar structures, one with one molecule per unit cell and two with two molecules per unit cell each. In all cases, the calculations yield two overlapping bands at the Fermi level: a $\sigma$ band of metallic character, and a $\pi$ band. The $\pi$ states are mostly localized at the sulfur atoms, and contain only a small number of electrons. Band structures and densities of states at the Fermi level are displayed. The picture of overlapping bands seems to explain satisfactorily the experimental observations.