Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 135, Issue 10, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3632105
Keywords
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Funding
- Solvay
- National Natural Science Foundation of China [20920102031]
- Ministry of Science and Technology [2009CB623600, 2011CB932304, 2011CB808405]
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Chemical substitutions are powerful molecular design tools to enhance the performance of organic semiconductors, for instance, to improve solubility, intermolecular stacking, or film quality. However, at the microscopic level, substitutions in general tend to increase the molecular reorganization enemy and thus decrease the intrinsic charge-carrier mobility. Through density functional theory calculations, we elucidate strategies that could be followed to reduce the reorganization energy upon chemical substitution. Specific examples are given here for hole-transport materials including indolocarbazoles and several triarylamine derivatives. Through decomposition of the total reorganization energy into the internal coordinate space, we are able to identify the molecular segment that provides the most important contributions to the reorganization energy. It is found that when substitution reduces (enhances) the amplitude of the relevant frontier molecular orbital in that segment, the total reorganization energy decreases (increases). In particular, chlorination at appropriate positions can significantly reduce the reorganization energy. Several other substituents are shown to play a similar role, to a greater or lesser extent. (C) 2011 American Institute of Physics. [doi:10.1063/1.3632105]
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