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<p>We present a first-principles many-body perturbation theory study of the role of inter-molecular
coupling on the optoelectronic properties of a one-dimensional p-stacked nanowire composed of perylene-3,4,9,10-tetracarboxylic diimide (PTCDI) molecules on a DNA-like backbone. We
determine that strong inter-molecular electronic coupling results in large bandwidths and low
carrier effective masses, suggesting a high electron mobility material. Additionally, by including
the role of finite temperature phonons on optical absorption via a newly presented approach, we
predict that the optical absorption spectrum at room temperature is significantly altered from
room temperature due to allowed indirect transitions, while the exciton delocalization and
binding energy, a measure of inter-molecular electronic interactions, remains constant. Overall,
our studies indicate that strong inter-molecular coupling can dominate the optoelectronic
properties of π-conjugated 1D systems even at room temperature.</p>
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Excitons in molecular crystals from first-principles many-body perturbation theory: Picene versus pentacene
