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Theoretical Study on Structural and Electronic Properties of EDOT:SS Oligomers Complex

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Abstract:

In this paper, we have reported a theoretical study of the geometric and electronic structures of EDOT:SS oligomers based on semi-empirical Austin model1 (AM1) method and density functional theory at B3LYP/3-21G* level. The effects of polymer chain length of both EDOT and SS on structural and electronic properties including bond length, bond angle, binding distance, charge, the highest occupied orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), and energy gap have been studied from the optimized oligomers which were built by varying repeating unit of monomer as n = 1, 2, 3 and 4. The results show that AM1 is not appropriate for geometry optimization of EDOT:SS system comparing to B3LYP/3-21G* level. The binding distance between H atom on EDOT and O atom on SS tends to close together with the average distance of 2.21 Å. The most positive charges locate at sulfur atoms on EDOT and EDOT:SS. The electrical conductivity of EDOT, SS and EDOT:SS increases when polymer chain is extended.

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Periodical:

Advanced Materials Research (Volume 1131)

Pages:

123-127

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.1131.123

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Online since:

December 2015

Authors:

Ampaiwan Marutaphan, Panida Lorwongtragool, Chatchawal Wongchoosuk*

Keywords:

AM1 Method, Conducting Polymer, Density Functional Theory, EDOT:SS, Molecular Modeling

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© 2016 Trans Tech Publications Ltd. All Rights Reserved

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* - Corresponding Author

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