Abstract
Simple band structure calculations are performed to determine the energy gaps of some conjugated polymers containing phenyl and thiophene rings. It is studied how different chemical changes in the unit cells affect the conjugation in the backbone, pushing aromatic forms towards quinoid ones or vice versa. New polymers with a gap of cca. 0.5 eV are predicted. The good correlation observed between structural and electronic parameters indicate that the primary factor determining the gap of such systems is conjugation.
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