Journal
NATURE COMMUNICATIONS
Volume 10, Issue -, Pages -Publisher
NATURE PUBLISHING GROUP
DOI: 10.1038/s41467-019-10435-2
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Funding
- German Research Foundation (DFG) through the project MatWorldNet [LE-747/44-1]
- DFG [OR-349/1, INST 336/94-1 FUGG]
- German Federal Ministry for Education and Research (BMBF) grant InterPhase [FKZ 13N13661]
- InnoProfile project Organische p-i-n Bauelemente 2.2 [03IPT602X]
- NMP-20-2014-Widening materials models programme [646259]
- Open Access Publication Funds of the SLUB/TU Dresden
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The functionality of organic semiconductor devices crucially depends on molecular energies, namely the ionisation energy and the electron affinity. Ionisation energy and electron affinity values of thin films are, however, sensitive to film morphology and composition, making their prediction challenging. In a combined experimental and simulation study on zinc-phthalocyanine and its fluorinated derivatives, we show that changes in ionisation energy as a function of molecular orientation in neat films or mixing ratio in blends are proportional to the molecular quadrupole component along the p-p-stacking direction. We apply these findings to organic solar cells and demonstrate how the electrostatic interactions can be tuned to optimise the energy of the charge-transfer state at the donor-acceptor interface and the dissociation barrier for free charge carrier generation. The confirmation of the correlation between interfacial energies and quadrupole moments for other materials indicates its relevance for small molecules and polymers.
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