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arXiv · 1903.11509

Excited state properties of polycyclic hydrocarbons based dyes

Yu. V. Klysko·S. V. Syrotyuk
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Abstract

In this paper we present a comprehensive ab initio study of polycyclic hydrocarbons based dyes. The purpose of the work is to obtain electronic properties of the materials which are supposed to be used in organic electronic devices. The list of materials includes violanthrone (di-benzanthrone) derivatives which are already known as industrial organic dyes. First, we have obtained ground-state properties by performing ab initio eigenvalue calculation within generalized gradient approximation (GGA). Then, Green's function method has been used in order to obtain excited state properties. The exciton eigenvalues, as well as imaginary part of dielectric function (DF) and density of states (DOS), have been evaluated from the Bethe-Salpeter equation (BS). The electronic properties obtained here are in good agreement with available experimental data.

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Yu. V. Klysko, S. V. Syrotyuk. 2019-03-27. Excited state properties of polycyclic hydrocarbons based dyes. https://doi.org/10.5488/cmp.22.14701

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