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Published in 2021 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2021.113190
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…
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Keywords:
tight binding;
semiconductive conjugated;
binding description;
conjugated polymers ... See more keywords