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Open AccessArticle

Transport and Optical Gaps in Amorphous Organic Molecular Materials

Departamento de Química Física, Universidad de Alicante, 03080 Alicante, Spain
Departamento de Física Aplicada, Universidad de Alicante, 03080 Alicante, Spain
Departamento de Teoría y Simulación de Materiales, Instituto de Ciencia de Materiales de Madrid (CSIC), Cantoblanco, 28049 Madrid, Spain;[email protected]
Author to whom correspondence should be addressed.
These authors contributed equally to this work.
Molecules 2019, 24(3), 609;
Received: 21 January 2019 / Revised: 1 February 2019 / Accepted: 7 February 2019 / Published: 9 February 2019
(This article belongs to the Section Computational and Theoretical Chemistry)
The standard procedure to identify the hole- or electron-acceptor character of amorphous organic materials used in OLEDs is to look at the values of a pair of basic parameters, namely, the ionization potential (IP) and the electron affinity (EA). Recently, using published experimental data, the present authors showed that only IP matters, i.e., materials with IP > 5.7 (<5.7) showing electron (hole) acceptor character. Only three materials fail to obey this rule. This work reports ab initio calculations of IP and EA of those materials plus two materials that behave according to that rule, following a route which describes the organic material by means of a single molecule embedded in a polarizable continuum medium (PCM) characterized by a dielectric constant ε . PCM allows to approximately describe the extended character of the system. This “compound” system was treated within density functional theory (DFT) using several combinations of the functional/basis set. In the preset work ε was derived by assuming Koopmans’ theorem to hold. Optimal ε values are in the range 4.4–5.0, close to what is expected for this material family. It was assumed that the optical gap corresponds to the excited state with a large oscillator strength among those with the lowest energies, calculated with time-dependent DFT. Calculated exciton energies were in the range 0.76–1.06 eV, and optical gaps varied from 3.37 up to 4.50 eV. The results are compared with experimental data. View Full-Text
Keywords: transport gap; optical gap; OLED; TD-DFT transport gap; optical gap; OLED; TD-DFT
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MDPI and ACS Style

San-Fabián, E.; Louis, E.; Díaz-García, M.A.; Chiappe, G.; Vergés, J.A. Transport and Optical Gaps in Amorphous Organic Molecular Materials. Molecules 2019, 24, 609.

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