Hybridization And Torsion Defects Influenced Electron Transport In Trans-Polyacetylene

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES(2021)

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摘要
The polymers are usually insulators by nature, however those with inherent conjugation take an exception, hence called conducting polymers. Trans-polyacetylene is a conducting polymer with a HOMO-LUMO gap comparable to the band gap of silicon semiconductor. Thus, this conducting plastic is been widely studied to gain a better understanding of its properties, so as to revolutionize various technological fields. In this work, we provide a comprehensive report of the transport phenomenon (electrical as well as thermal) through trans-polyacetylene conducting polymer in presence of hybridization and torsion defects. Moreover, in order to gain insights of the polymer behavior in real time device environment, it has been subjected to external tensile stress and studied for the transport properties. Our analysis revealed that this conducting polymer is very sensitive to hybridization and torsion defects, with about 66 times reduction in drive current for hybridization defect, while the torsion defect has caused a further current degradation by 1.45 times. The defects are observed to cause lesser degra-dation in thermal conductance in comparison to the electrical conductance. Interestingly, the simultaneous in-duction of hybridization and torsion defects in the polymer has resulted a negative differential resistance (NDR) effect. It has been observed that subjecting this polymer to external tensile stress not only reduces its stability but also greatly influences the drive current.
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关键词
Trans-polyacetylene, Conducting polymer, Density functional theory, Defects, Tensile stress
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