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 - <p style="text-align: justify;">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.</p>