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Assessing the Role of Inter-Molecular Interactions in a Perylene-Based Nanowire Using First-Principles Many-Body Perturbation Theory

preprint
submitted on 05.04.2019, 03:29 and posted on 05.04.2019, 16:17 by Tianlun Huang, D. Kirk Lewis, Sahar Sharifzadeh

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.

Funding

National Science Foundation DMR-161003

History

Email Address of Submitting Author

tlhuang@bu.edu

Institution

Boston University

Country

United States

ORCID For Submitting Author

0000-0002-2094-8929

Declaration of Conflict of Interest

no conflict of interest

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