Perylene-3,4,9,10-tetracarboxylic diimide (PTCDI) have shown promising electrochemical and optical properties for applications in optoelectronics; they possess strong optical absorption and emission properties, along with a propensity for self-assembly and excellent stability. Herein, we utilize density functional theory (DFT) and many-body perturbation theory (MBPT) to investigate the vibrational and optical absorption properties of a periodic assembly of recently synthesized PTCDI DNA base surrogates. We determine that there exist several low-energy optically excited-states with significant delocalization. Furthermore, density functional perturbation theory (DFPT) studies of the vibrational properties of the nanowire suggest that electron-phonon coupling will result in significant modification of the optoelectronic properties.

Understanding excited-states of a perylene diimide nanowire from first principles theory

256th National Meeting (2018)

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