Comparative study of the electronic structure of (SN)x and its precursor S2N2 using the extended tight-binding method

We present detailed electronic structure, total density of states, and orbital density of states for polymeric sulfur nitride (SN)x, and disulfur dinitride S2N2, using the extended tight-binding method. To our knowledge this is the first time that S2N2 has been investigated in any detail from the electronic-structure point of view. By a comparative study of S2N2 and (SN)x, S-3p and N-2p hybridization increases leading to a charge delocalization and hence enhanced conductivity. This is a direct consequence of the novel structure of (SN)x. We have also been able to provide a complete interpretation of the ultraviolet and x-ray photoelectron spectra of (SN)x. The intensities of various peaks are in good accord with those expected from our calculated symmetries of initial-state wave functions. Similar data are provided for S2N2 with the hope that the experimental results will be forthcoming. © 1977 The American Physical Society.