Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Systematic Analysis of Bandgap Evolution of Conjugated Polymers

  • Published : 1995.09.20
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Abstract

A systematic method is presented to analyze the bandgaps of conjugated polymers in terms of geometrical relaxations and electronic effect of moieties using the equation of Eg=ΔEδr + ΔE1-4 + ΔEel. The relationship between ΔEδr and δr is derived from trans-PA and is transferred to other conjugated polymeric systems. By applying this method to heterocyclic polymers, very useful information is obtained to understand the evolution of bandgaps of PT, PPy and PF in connection with the chemical structures and electronic effect of the heteroatoms. We believe that this method is very helpful to understand the evolution of bandgaps of various conjugated polymers in connection with the chemical structures and electronic effect of moieties. Also, the method is expected to provide valuable information to design a small bandgap polymers.

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