ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Results of ab initio band structure calculations of completely mislinked (α–β linked) polypyrrole, polythiophene, and polyfuran are reported. Comparison of the important electronic properties such as ionization potential, electron affinity, and band gap of these mislinked polymers with those of the normally linked (α–α' linked) polymer chains indicates that the introduction of mislinkages in the normally linked polymer chains makes them more insulating and less dopantphilic. Both the ionization potential and the electron affinity values of the mislinked polymer chains are found to be sensitive to both the nature of the heteroatom and substitution at the backbone. The effect of the distributions (both periodic and random) of the mislinkages on the conduction properties of normally linked heterocyclic polymers is also investigated using negative factor counting method in its tight binding approximation. A random distribution of mislinkages, in general, has been found to produce polymer chains which are less insulating and have better prospects for forming conductive materials on doping with both electron acceptors and electron donors than the corresponding periodic distribution of mislinkages. The possible effects of the distribution of mislinkages on the conduction properties of copolymers of the heterocyclic compounds are also discussed.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.454613
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