Prediction and Theoretical Characterization of p-Type Organic Semiconductor Crystals for Field-Effect Transistor Applications

  • Şule Atahan-EvrenkEmail author
  • Alán Aspuru-Guzik
Part of the Topics in Current Chemistry book series (TOPCURRCHEM, volume 345)


The theoretical prediction and characterization of the solid-state structure of organic semiconductors has tremendous potential for the discovery of new high performance materials. To date, the theoretical analysis mostly relied on the availability of crystal structures obtained through X-ray diffraction. However, the theoretical prediction of the crystal structures of organic semiconductor molecules remains a challenge. This review highlights some of the recent advances in the determination of structure–property relationships of the known organic semiconductor single-crystals and summarizes a few available studies on the prediction of the crystal structures of p-type organic semiconductors for transistor applications.


Charge transfer integral Charge transport Crystal structure Crystal structure prediction Mobility Organic field-effect transistors Organic semiconductors 









Distributed multipole analysis






3,6-Bis(5-(benzofuran-2-yl)thiophen-2-yl)-2,5-bis(2- ethylhexyl)pyrrolo[3,4-c]pyrrole-1,4-dione




Genetic algorithms


Inorganic semiconductor


Organic semiconductor















We thank Semion Saikin and Stéphanie Valleau for stimulating discussions and reading the manuscript. We acknowledge computing facilities at the High Performance Technical Center at the Faculty of Art and Science of Harvard University, XSEDE/Teragrid resources supported by National Science Foundation award number OCI-1053575, and software support from ChemAxon Ltd.


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© Springer-Verlag Berlin Heidelberg 2014

Authors and Affiliations

  1. 1.Department of Chemistry and Chemical BiologyHarvard UniversityCambridgeUSA
  2. 2.TOBB-ETU Medical SchoolAnkaraTurkey

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