Quantitative prediction of morphology and electron transport in crystal and disordered organic semiconductors

YAVUZ İ. , Lopez S. A. , Lin J. B. , Houk K. N.

JOURNAL OF MATERIALS CHEMISTRY C, cilt.4, sa.47, ss.11238-11243, 2016 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 4 Konu: 47
  • Basım Tarihi: 2016
  • Doi Numarası: 10.1039/c6tc03823a
  • Sayfa Sayıları: ss.11238-11243


The morphologies and electron mobilities for 20 single-crystal and 21 thin-film organic n-type semiconductors are predicted using a multi-mode methodology previously applied by our group for p-type materials [I. Yavuz, et al., J. Am. Chem. Soc., 2015, 137, 2856-2866]. The calculations simulate Marcus charge-hopping with a kinetic Monte Carlo method using the VOTCA package of Andrienko et al. The calculations assume perfect order for single crystal morphologies, but structural disorder is incorporated into thin-film calculations using molecular dynamics to simulate the energetic disorder of thin-film morphologies. Predicted electron mobilities for both morphologies are typically within one order of magnitude.