Excited state properties of polycyclic hydrocarbons based dyes
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) der...
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| Datum: | 2019 |
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| Hauptverfasser: | , |
| Format: | Artikel |
| Sprache: | English |
| Veröffentlicht: |
Інститут фізики конденсованих систем НАН України
2019
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| Schriftenreihe: | Condensed Matter Physics |
| Online Zugang: | https://nasplib.isofts.kiev.ua/handle/123456789/157480 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Zitieren: | Excited state properties of polycyclic hydrocarbons based dyes / Yu.V. Klysko, S.V. Syrotyuk // Condensed Matter Physics. — 2019. — Т. 22, № 1. — С. 14701: 1–5. — Бібліогр.: 27 назв. — англ. |
Institution
Digital Library of Periodicals of National Academy of Sciences of Ukraine| Zusammenfassung: | 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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