Prediction and Calculation of Crystal Structures

Volume 345 of the series Topics in Current Chemistry pp 95-138


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

  • Şule Atahan-EvrenkAffiliated withDepartment of Chemistry and Chemical Biology, Harvard UniversityTOBB-ETU Medical School Email author 
  • , Alán Aspuru-GuzikAffiliated withDepartment of Chemistry and Chemical Biology, Harvard University

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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