AB-INITIO CALCULATIONS ON SILICON-CONTAINING CONJUGATED POLYMERS

The energy band structures of silicon containing polymers with unsaturated bonds such as polysilene (PS), polysemisilene (PSS), polysilacene (PSA) and polysemisilacene (PSSA) have been calculated on the basis of ab initio crystal orbital method using double-zeta basis set. All the silicon containing polymers are found to be less insulating than trans-polyacetylene. The calculated trend in the band gap values is PSA < PS < PSSA < PSS. Our results predict PS to be the strongest candidate for p-doping whereas PSA is predicted to have the greatest capacity for n-doping.