期刊
JOURNAL OF MATERIALS CHEMISTRY C
卷 4, 期 47, 页码 11238-11243出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6tc03823a
关键词
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资金
- National Science Foundation [DMR-1335645]
- UCLA
- University of Marmara
- NSF [OCI-1053575]
- Department of Energy
- Direct For Mathematical & Physical Scien [1335645] Funding Source: National Science Foundation
- Division Of Materials Research [1335645] Funding Source: National Science Foundation
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.
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