聚(3-己烷基噻吩)之分子組裝行為及其內電荷移轉機制的理論研究

蘭宜康

doi:10.6342/NTU.2009.02410

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聚(3-己烷基噻吩)之分子組裝行為及其內電荷移轉機制的理論研究

A Theoretical Study of the Molecular Organization Behavior and the Charge Transfer Mechanisms of Poly-3-hexylthiophene

蘭宜康 , Ph.D　　Advisor：黃慶怡　　

英文 DOI： 10.6342/NTU.2009.02410

電荷傳遞；載子遷移率；傳遞積分；聚(3-己烷基噻吩) ；有機場效電晶體； Charge Transfer ； Charge mobility ； Transfer Integral ； P3HT ； OFETs

Abstract │ Reference (59) │ Altmetrics

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The regioregular poly-3-hexylthiophene (rr-P3HT) system can reach mobility as high as 0.1 cm2/Vsec all around the polymer based organic field effect transistors (OFETs). Thus, to clarify the factors that affect the charge mobility and the transport mechanisms of the P3HT based OFET systems are of great importance. We use quantum mechanical (QM) methods to interpret the charge mobility and the transport properties of the P3HT molecules along the intrachain and interchain directions. Our approach is illustrated by a hopping transport model, in which we examine the variation of the charge mobility with the torsional angle and the inter-molecular distance between two adjacent thiophene segments. We also simulate the packed and vacuum state P3HT structures via the molecular dynamics (MD) simulations to obtain the detail chain conformation. 
The QM and MD results indicate that the main charge transfer route within the P3HT ordered domains is along the intrachains instead of the interchains. The calculation results of the interchain hole mobility is around 10-2 cm2/Vs, which is consistent with the excremental data from the P3HT single fibril. Besides, we proposed a crossing-point/bridging-chain model to illustrate the chain conformation in the disordered regions. This model can explain the mobility evolutions as a function of Mw/nanofibril-width very well. Finally, the average charge mobility approximation suggested that the disordered region is the mobility limitation zone of the whole systems since the large difference of mobility between the ordered and disordered state. One should consider the contributions of the disordered region in improving the total charge mobility in the OFETs system.

Reference ( 59 ) 〈TOP〉

(b) Shirakawa, H.; Louis, E. J.; Macdiarmid, A. G.; Chiang, C. K.; Heeger, A. J., Synthesis of electrically conducting organic polymers - halogen derivatives of polyacetylene, (CH)X. Journal of the Chemical Society-Chemical Communications 1977, (16), 578-580.
連結：
van Mullekom, H. A. M.; Vekemans, J.; Havinga, E. E.; Meijer, E. W., Developments in the chemistry and band gap engineering of donor-acceptor substituted conjugated polymers. Materials Science & Engineering R-Reports 2001, 32 (1), 1-40.
連結：
Roncali, J., Synthetic principles for bandgap control in linear pi-conjugated systems. Chemical Reviews 1997, 97 (1), 173-205.
連結：
Otsubo, T.; Aso, Y.; Takimiya, K., Synthesis, optical, and conductive properties of long oligothiophenes and their utilization as molecular wires. Bulletin of the Chemical Society of Japan 2001, 74 (10), 1789-1801.
連結：
Peng, K. Y.; Chen, S. A.; Fann, W. S.; Chen, S. H.; Su, A. C., Well-packed chains and aggregates in the emission mechanism of conjugated polymers. Journal of Physical Chemistry B 2005, 109 (19), 9368-9373.
連結：

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