From computational discovery to experimental characterization of a high hole mobility organic crystal.

Anatoliy N Sokolov, Sule Atahan-Evrenk, Rajib Mondal, Hylke B Akkerman, Roel S Sánchez-Carrera, Sergio Granados-Focil, Joshua Schrier, Stefan C B Mannsfeld, Arjan P Zoombelt, Zhenan Bao, Alán Aspuru-Guzik

Research output: Contribution to journalArticlepeer-review

309 Scopus citations


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',3'-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 16 cm(2) V(-1) s(-1), respectively. This is one of the very few organic semiconductors with mobility greater than 10 cm(2) V(-1) s(-1) reported to date.
Original languageEnglish (US)
JournalNature Communications
Issue number1
StatePublished - Aug 16 2011
Externally publishedYes

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: We thank E. Verploegen and A. Ayzner for help with collection of the PXRD structure of 2, Y. Jiang for help with the photoelectron spectroscopy measurement, and S. Saikin for helpful discussions. We acknowledge support from the following institutions: The Mary-Fieser Postdoctoral Fellowship at Harvard University (R. S. S.-C.), The Netherlands Organisation for Scientific Research (NWO) (H. B. A. and A.P.Z.), The Stanford Global Climate and Energy Program (GCEP) (Z.B., S. A. E. and A. A.-G.), NSF-DMR-Solid State Chemistry (DMR-0705687-002) (Z.B.), the Center for Advanced Molecular Photovoltaics (Award No KUS-C1-015-21, made by King Abdullah University of Science and Technology) (KAUST) (Z.B), and Air Force Office of Scientific Research (FA9550-09-1-0256) (Z.B.), The Harvard Materials Research Science and Engineering Center (DMR-0820484) (S. A. E. and A. A.-G.), and The Camille and Henry Dreyfus and Sloan Foundations (A. A.-G.). Portions of this research were carried out at the Stanford Synchrotron Radiation Lightsource, a national user facility operated by Stanford University on behalf of the U.S. Department of Energy, Office of Basic Energy Sciences. This work used the resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.


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