Conformational effects in organopolysilanes: A first-principles approach

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Abstract
A first-principles study of the electronic structure of organopolysilanes with use of a linear combination of atomic orbitals local-density-functional approach for the one-dimensional band structure is reported. Model systems were chosen to study the effects of changes of backbone conformation and alkyl substitution on the electronic structure and associated optical properties of these materials. The results are largely supportive of previous empirical and semiempirical results and find the polysilanes to be direct-gap materials with the highest occupied and lowest unoccupied states primarily silicon backbone bonding and antibonding states, respectively. We find that the band gap increases by roughly 2 eV as the backbone is twisted from the all-trans conformation to an all-gauche conformation.