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arXiv · 1912.03374

Anharmonic Lattice Vibrations in Small-Molecule Organic Semiconductors

Maor Asher·Daniel Angerer·Roman Korobko·Yael Diskin-Posner·David A. Egger·Omer Yaffe
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Abstract

The intermolecular lattice vibrations in small-molecule organic semiconductors have a strong impact on their functional properties. Existing models treat the lattice vibrations within the harmonic approximation. In this work, we use polarization-orientation (PO) Raman measurements to monitor the temperature-evolution of the symmetry of lattice vibrations in anthracene and pentacene single crystals. Combined with first-principles calculations, we show that at 10 K the lattice dynamics of the crystals are indeed harmonic. However, as the temperature is increased specific lattice modes gradually lose their PO dependence and become more liquid-like. This finding is indicative of a dynamic symmetry breaking of the crystal structure and shows clear evidence of the strongly anharmonic nature of these vibrations. Pentacene also shows a subtle phase transition between 80-150 K, indicated by a change in the vibrational symmetry of one of the lattice modes. Our findings lay the groundwork for accurate predictions and new design rules for high-mobility organic semiconductors at room temperature.

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Maor Asher, Daniel Angerer, Roman Korobko, Yael Diskin-Posner, David A. Egger, Omer Yaffe. 2019-12-06. Anharmonic Lattice Vibrations in Small-Molecule Organic Semiconductors. https://doi.org/10.1002/adma.201908028

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