Electronic Structure Analysis of a New Quinoid Conjugated Polymer

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• 作者：Ulrike Salzner
• 刊名：Journal of Molecular Modeling
• 出版年：2000
• 出版时间：February 2000
• 年：2000
• 卷：6
• 期：2
• 页码：195-204
• 全文大小：287 KB

文摘

The low lying unoccupied orbitals of oligomers of 4-dicyanomethylene-4H-cyclopenta[2,1-b:3,4-b'] dithiophene (CDM) are not delocalized over the whole molecule. Is such electron localization in the conduction band of poly-CDM responsible for its low n-type conductivity? Are polymers of the tricyclic thioketone (TCT) with more delocalized unoccupied orbitals a better alternative for stable n-dopable conducting polymers? Monomer through tetramer of TCT have been optimized with density functional theory. IP, EA, energy gap, and band width of the corresponding polymer were obtained by extrapolation. Comparison with data for oligomers of 4-dicyanomethylene-4H-cyclopenta[2,1-b:3,4-b'] dithiophene and of thiophene indicates that the novel polymer would have a small band gap and would fulfil the conditions for n-dopability and high mobility of n-type carriers.