Volume 6, Issue 3
A Theoretical Study about Three Organic Semiconductor Based on Oligothiophenes

Yarui Shi & Huiling Wei

J. At. Mol. Sci., 6 (2015), pp. 179-189.

Published online: 2015-06

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  • Abstract

Three derivatives based on oligothiophenes were theoretically investigated about the electronic and charge transport properties using density functional (DFT) theory based on the Marcus-Hush theory. The predicted highest hole mobility is 0.218 $cm^2V^{-1}s^{-1},$ and the highest electron mobility is 0.373 at 300 K. The calculated data demonstrated that the compound 1 should be a high-performance $n$-type organic material candidate and compound 3 may well be potential p-type materials with high mobility values. Our work also indicates that the face-to-face $\pi$-$\pi$ interaction and $S$-$S$ interactions is favorable for the molecular stacking and charge transport behaviors. The calculated results provide an additional possibility to be able to improve the origin semiconductor performance and design new electronic devices.

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COPYRIGHT: © Global Science Press

  • Email address

syrwuli@163.com (Huiling Wei)

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@Article{JAMS-6-179, author = {Shi , Yarui and Wei , Huiling}, title = {A Theoretical Study about Three Organic Semiconductor Based on Oligothiophenes}, journal = {Journal of Atomic and Molecular Sciences}, year = {2015}, volume = {6}, number = {3}, pages = {179--189}, abstract = {

Three derivatives based on oligothiophenes were theoretically investigated about the electronic and charge transport properties using density functional (DFT) theory based on the Marcus-Hush theory. The predicted highest hole mobility is 0.218 $cm^2V^{-1}s^{-1},$ and the highest electron mobility is 0.373 at 300 K. The calculated data demonstrated that the compound 1 should be a high-performance $n$-type organic material candidate and compound 3 may well be potential p-type materials with high mobility values. Our work also indicates that the face-to-face $\pi$-$\pi$ interaction and $S$-$S$ interactions is favorable for the molecular stacking and charge transport behaviors. The calculated results provide an additional possibility to be able to improve the origin semiconductor performance and design new electronic devices.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.071015.081515a}, url = {http://global-sci.org/intro/article_detail/jams/8235.html} }
TY - JOUR T1 - A Theoretical Study about Three Organic Semiconductor Based on Oligothiophenes AU - Shi , Yarui AU - Wei , Huiling JO - Journal of Atomic and Molecular Sciences VL - 3 SP - 179 EP - 189 PY - 2015 DA - 2015/06 SN - 6 DO - http://doi.org/10.4208/jams.071015.081515a UR - https://global-sci.org/intro/article_detail/jams/8235.html KW - Organic semiconductor, charge transport, Oligothiophene. AB -

Three derivatives based on oligothiophenes were theoretically investigated about the electronic and charge transport properties using density functional (DFT) theory based on the Marcus-Hush theory. The predicted highest hole mobility is 0.218 $cm^2V^{-1}s^{-1},$ and the highest electron mobility is 0.373 at 300 K. The calculated data demonstrated that the compound 1 should be a high-performance $n$-type organic material candidate and compound 3 may well be potential p-type materials with high mobility values. Our work also indicates that the face-to-face $\pi$-$\pi$ interaction and $S$-$S$ interactions is favorable for the molecular stacking and charge transport behaviors. The calculated results provide an additional possibility to be able to improve the origin semiconductor performance and design new electronic devices.

Yarui Shi & Huiling Wei. (2019). A Theoretical Study about Three Organic Semiconductor Based on Oligothiophenes. Journal of Atomic and Molecular Sciences. 6 (3). 179-189. doi:10.4208/jams.071015.081515a
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