Quantitative prediction of morphology and electron transport in crystal and disordered organic semiconductors
JOURNAL OF MATERIALS CHEMISTRY C, cilt.4, sa.47, ss.11238-11243, 2016 (SCI-Expanded)
- 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.