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

Handle URI:
http://hdl.handle.net/10754/596787
Title:
From computational discovery to experimental characterization of a high hole mobility organic crystal.
Authors:
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; Aspuru-Guzik, Alán
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 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.
Citation:
Sokolov AN, Atahan-Evrenk S, Mondal R, Akkerman HB, Sánchez-Carrera RS, et al. (2011) From computational discovery to experimental characterization of a high hole mobility organic crystal. Nat Comms 2: 437. Available: http://dx.doi.org/10.1038/ncomms1451.
Publisher:
Springer Nature
Journal:
Nature Communications
Issue Date:
16-Aug-2011
DOI:
10.1038/ncomms1451
PubMed ID:
21847111
PubMed Central ID:
PMC3366639
Type:
Article
ISSN:
2041-1723
Sponsors:
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.
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Publications Acknowledging KAUST Support

Full metadata record

DC FieldValue Language
dc.contributor.authorSokolov, Anatoliy Nen
dc.contributor.authorAtahan-Evrenk, Suleen
dc.contributor.authorMondal, Rajiben
dc.contributor.authorAkkerman, Hylke Ben
dc.contributor.authorSánchez-Carrera, Roel Sen
dc.contributor.authorGranados-Focil, Sergioen
dc.contributor.authorSchrier, Joshuaen
dc.contributor.authorMannsfeld, Stefan C Ben
dc.contributor.authorZoombelt, Arjan Pen
dc.contributor.authorBao, Zhenanen
dc.contributor.authorAspuru-Guzik, Alánen
dc.date.accessioned2016-02-21T08:50:40Zen
dc.date.available2016-02-21T08:50:40Zen
dc.date.issued2011-08-16en
dc.identifier.citationSokolov AN, Atahan-Evrenk S, Mondal R, Akkerman HB, Sánchez-Carrera RS, et al. (2011) From computational discovery to experimental characterization of a high hole mobility organic crystal. Nat Comms 2: 437. Available: http://dx.doi.org/10.1038/ncomms1451.en
dc.identifier.issn2041-1723en
dc.identifier.pmid21847111en
dc.identifier.doi10.1038/ncomms1451en
dc.identifier.urihttp://hdl.handle.net/10754/596787en
dc.description.abstractFor 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.en
dc.description.sponsorshipWe 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.en
dc.publisherSpringer Natureen
dc.rightsThis work is licensed under a Creative Commons Attribution-NonCommercial-No Derivative Works 3.0 Unported License. To view a copy of this license, visiten
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/en
dc.titleFrom computational discovery to experimental characterization of a high hole mobility organic crystal.en
dc.typeArticleen
dc.identifier.journalNature Communicationsen
dc.identifier.pmcidPMC3366639en
dc.contributor.institutionStanford University, Palo Alto, United Statesen
dc.contributor.institutionHarvard University, Cambridge, United Statesen
dc.contributor.institutionClark University, Worcester, United Statesen
dc.contributor.institutionHaverford College, Haverford, United Statesen
dc.contributor.institutionStanford Synchrotron Radiation Laboratory, Menlo Park, United Statesen
kaust.grant.fundedcenterCenter for Advanced Molecular Photovoltaics (CAMP)en

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