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, vol.4, no.47, pp.11238-11243, 2016 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 4 Issue: 47
  • Publication Date: 2016
  • Doi Number: 10.1039/c6tc03823a
  • Journal Name: JOURNAL OF MATERIALS CHEMISTRY C
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.11238-11243
  • Marmara University Affiliated: Yes

Abstract

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.