Institute of Solid State Physics
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SS22 WS22 SS23 WS23 SS24 WS24 Guidelines for Master Students
Methodological Benchmark and Structure-to-Property Relations for Phonon Derived Properties of Organic Semiconductor Crystals Video: https://bigmail.tugraz.at/outgoing/tomas_kamencek_085524_6969/585_de.html Organic semiconductors (OSCs) are a materials class widely used for various applications. Many of their properties are crucially affected by lattice vibrations (phonons). Since the experimental determination of phonon band structures in OSCs is everything but trivial, one typically tries to obtain them from simulations. As these can easily become prohibitively expensive using state-of-the-art methods such as density functional theory (DFT), one often must resort to lower levels of theory such as density functional tight binding (DFTB) or classical force fields (FFs). Here, such approximate methods were quantitatively evaluated for crystalline naphthalene [1]. Based on the methodological insights of this study, interesting structure-to-property relations for systematically chosen OSC crystals – comprising oligoacenes, fluorene, pyrene, and polymorphs of quinacridone – were investigated based on the DFT-calculated phonon band structures. These comprise trends in translational intermolecular phonon modes and similarities in the calculated thermodynamic properties. |
