Chemistry
Document Type
Article
Abstract
For organic semiconductors to find ubiquitous electronics applications, the development of new materials with high mobility and air stability is critical. Despite the versatility of carbon, exploratory chemical synthesis in the vast chemical space can be hindered by synthetic and characterization difficulties. Here we show that in silico screening of novel derivatives of the dinaphtho[2,3-b:2′2,3′2-f]thieno[3,2-b]thiophene semiconductor with high hole mobility and air stability can lead to the discovery of a new high-performance semiconductor. On the basis of estimates from the Marcus theory of charge transfer rates, we identified a novel compound expected to demonstrate a theoretic twofold improvement in mobility over the parent molecule. Synthetic and electrical characterization of the compound is reported with single-crystal field-effect transistors, showing a remarkable saturation and linear mobility of 12.3 and 16cm2 V-1 s-1, respectively. This is one of the very few organic semiconductors with mobility greater than 10cm2 V-1 s-1 reported to date. © 2011 Macmillan Publishers Limited. All rights reserved.
Publication Title
Nature Communications
Publication Date
9-9-2011
Volume
2
Issue
1
ISSN
2041-1723
DOI
10.1038/ncomms1451
Repository Citation
Sokolov, Anatoliy N.; Atahan-Evrenk, Sule; Mondal, Rajib; Akkerman, Hylke B.; Sánchez-Carrera, Roel S.; Granados-Focil, Sergio; Schrier, Joshua; Mannsfeld, Stefan C.B.; Zoombelt, Arjan P.; Bao, Zhenan; and Aspuru-Guzik, Alán, "From computational discovery to experimental characterization of a high hole mobility organic crystal" (2011). Chemistry. 87.
https://commons.clarku.edu/chemistry/87
Creative Commons License
This work is licensed under a Creative Commons Attribution-Noncommercial-No Derivative Works 3.0 License.
Copyright Conditions
Sokolov, A. N., Atahan-Evrenk, S., Mondal, R., Akkerman, H. B., Sánchez-Carrera, R. S., Granados-Focil, S., ... & Aspuru-Guzik, A. (2011). From computational discovery to experimental characterization of a high hole mobility organic crystal. Nature communications, 2(1), 437.
