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 () and Alán Aspuru-Guzik ()
Additional contact information
Anatoliy N. Sokolov: Stanford University, Stauffer III, 381 North-South Mall, Stanford, California 94305, USA.
Sule Atahan-Evrenk: Harvard University
Rajib Mondal: Stanford University, Stauffer III, 381 North-South Mall, Stanford, California 94305, USA.
Hylke B. Akkerman: Stanford University, Stauffer III, 381 North-South Mall, Stanford, California 94305, USA.
Roel S. Sánchez-Carrera: Harvard University
Sergio Granados-Focil: Clark University
Joshua Schrier: Haverford College
Stefan C.B. Mannsfeld: Stanford Synchrotron Radiation Lightsource
Arjan P. Zoombelt: Stanford University, Stauffer III, 381 North-South Mall, Stanford, California 94305, USA.
Zhenan Bao: Stanford University, Stauffer III, 381 North-South Mall, Stanford, California 94305, USA.
Alán Aspuru-Guzik: Harvard University

Nature Communications, 2011, vol. 2, issue 1, 1-8

Abstract: 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′,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 cm2 V−1 s−1, respectively. This is one of the very few organic semiconductors with mobility greater than 10 cm2 V−1 s−1 reported to date.

Date: 2011
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DOI: 10.1038/ncomms1451

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