Conjugated one and two dimensional polymers

Abstract

The band structures of some existing and hypothetical one and two dimensional conjugated polymers are examined in this work. The aim is to explore how the band gap sizes and the occurrence of partially filled bands are related to unit cell constitution and the geometrical disposition of the atoms in the unit cell. Among the polymers explored are polyacetylene, polydiacetylene, polyphenylene, polyacene, graphite, boron nitride, polynitrile, polycyanonitrile, polypyridinopyridine, paracyanogen, the C$_{3}$N net, (SN)$_{x}$, (XCNSN)$_{x}$, and C$_{2}$S$_{3}$N$_{6}$ net.