Year: 2015
Author: Yarui Shi, Huiling Wei
Journal of Atomic and Molecular Sciences, Vol. 6 (2015), Iss. 3 : pp. 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.
You do not have full access to this article.
Already a Subscriber? Sign in as an individual or via your institution
Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.071015.081515a
Journal of Atomic and Molecular Sciences, Vol. 6 (2015), Iss. 3 : pp. 179–189
Published online: 2015-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 11
Keywords: Organic semiconductor charge transport Oligothiophene.
Author Details
-
Research on charge-transport properties of TTF–TTP derivatives and organic interfaces
Ya-Rui, Shi | hui-ling, Wei | Yu-Fang, LiuRSC Advances, Vol. 6 (2016), Iss. 62 P.57057
https://doi.org/10.1039/C6RA07360C [Citations: 4] -
The fluorescence quenching phenomenon in newly synthesized blue fluorescence protein molecule caused by anchoring group substitution: a DFT and TD-DFT study
Ma, Chi | Liu, Yufang | Li, Chaozheng | Yang, YonggangRSC Advances, Vol. 7 (2017), Iss. 22 P.13561
https://doi.org/10.1039/C6RA26470K [Citations: 5] -
From Molecules to Devices: A DFT/TD-DFT Study of Dipole Moment and Internal Reorganization Energies in Optoelectronically Active Aryl Azo Chromophores
Daswani, Ujla | Singh, Usha | Sharma, Pratibha | Kumar, AshokThe Journal of Physical Chemistry C, Vol. 122 (2018), Iss. 26 P.14390
https://doi.org/10.1021/acs.jpcc.8b04070 [Citations: 25]