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Abstract A tight-binding method has been introduced to investigate the electronic properties of conjugated polymer systems including polyacetylene, polyethylene, polythiophene, and polypyrrole chains. A bandgap is found between the valence… Click to show full abstract
Abstract A tight-binding method has been introduced to investigate the electronic properties of conjugated polymer systems including polyacetylene, polyethylene, polythiophene, and polypyrrole chains. A bandgap is found between the valence and conduction bands of these systems, among which the biggest and smallest ones belong to polyacetylene and polypyrrole, respectively. Also, excluding polyacetylene, a few flat bands are observed of other polymers. The related localized states affect the bandgap of the systems near the Fermi level. What is noticeable is a Schottky anomaly peak and a crossover in the heat capacity and Pauli magnetic susceptibility because of van-Hove singularities in the density of states.
Journal Title: Computational and Theoretical Chemistry
Year Published: 2021
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