Advanced Materials · 2015 · 174 citations · 52 references
Natural SciencesChemistryMaterials ScienceOrganic ChemistrySemiconductor MaterialsSolid-state ChemistryAb Initio MethodsCarrier TransportCrystal EngineeringOrganic Electronic MaterialsOrganic SemiconductorsSemiconductor PhysicsBenzothiophene ChemistryCarrier Transport In Organic SemiconductorsFine-tuningMolecular PackingOrganic ElectronicsOrganic Field-effect TransistorsPackingSmall-molecule Semiconductors
A series of bulky end-capped [1]benzothieno[3,2-b]benzothiophenes (BTBTs) are developed in order to tune the packing structure via terminal substitution. A coupled theoretical and experimental study allows us to identify 2,7-di-tert-butylBTBT as a new high-performance organic semiconductor with large and well-balanced transfer integrals, as evidenced by quantum-chemical calculations. Single-crystal field-effect transistors show a remarkable average saturation mobility of 7.1 cm(2) V(-1) s(-1) .
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A short history of<i>SHELX</i>
George M. Sheldrick · Acta Crystallographica Section A Foundations of Crystallography · 2007 · 87.4K citations · Full text
G. te Velde, F. Matthias Bickelhaupt, Evert Jan Baerends et al. · Journal of Computational Chemistry · 2001 · 10K citations
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Bonded-atom fragments for describing molecular charge densities
F. L. Hirshfeld · Theoretical Chemistry Accounts · 1977 · 6.9K citations
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