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-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 4 Sayı: 47
  • Basım Tarihi: 2016
  • Doi Numarası: 10.1039/c6tc03823a
  • Dergi Adı: JOURNAL OF MATERIALS CHEMISTRY C
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.11238-11243
  • Marmara Üniversitesi Adresli: Evet

Özet

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.