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Charge transport properties of stacking bisindenoanthrazolines: DFT studies
Publication Year
Organic semiconductors to date having cofacial stacking
motif are scarce compared to those having herringbone motif. Recently,
Ahmed and co-workers have reported a series of novel n-type bisindenoanthrazolines
(BIDAs) [Chem. Mater. 2010, 22, 5786], among which
DADF and DADK adopt different slipped cofacial arrangements exhibiting
distinct electron transport abilities. Here, we performed computational
studies to understand the relationship between charge transport and
molecular packing for these BIDAs molecules. This work focuses on the
intrinsic molecular factors required for efficient and long-range charge
transfer. Unlike the previous studies only focusing the charge injection
barriers or the carrier mobilities, herein, we present the notion that lower electron injection barrier and higher intrinsic electron
mobility should be both satisfied to achieve better n-type OFETs. We also note that the actual mobility can be significantly
underestimated due to the limitation of the space-charge limited current method. Through computational modeling, we rationalized
the superior electron conductivity of DADK and also shed light on the favorable or undesirable properties for efficient charge
transport of BIDAs. Another key finding is that the intrinsic electron and hole mobilities are quite deviated from each other rather
than comparable in current mobility calculations.
charge transfer; BIDS; DFT study
Journal Title
The Journal of Physical Chemistry B
Citation Volume
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7. KISTI 연구성과 > 학술지 발표논문
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