Electronic structure of polyacetylene systems containing disilanylene

Abstract

The electronic structures in the optimized geometries of polyacetylene systems containing disilanylene (-SiH 2SiH 2-) are theoretically studied based on the one-dimensional tight-binding self-consistent field-crystal orbital (SCF-CO) method. Results show that the delocalization of silicon σ-electrons is possible along the SiSi bond direction of the disilanylene and that the σ-σ ∗ bandgap from the disilanylene pseudo-chain is comparable to the π-π ∗ bandgap from the carbon chain. It is assumed that, if they are doped with a p-type dopant, the injected positive charge will remain in the disilanylene sites, with the disappearance of bond alternation in the carbon chain skeleton.