2024-03-29T12:24:07Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/2111802021-12-28T15:54:06Zcom_10261_89com_10261_3col_10261_342
DIGITAL.CSIC
author
San-Fabián, Emilio
author
Louis, Enrique
author
Díaz-García, María A.
author
Chiappe, Guillermo
author
Vergés, José A.
funder
Ministerio de Economía y Competitividad (España)
2020-05-12T11:22:49Z
2020-05-12T11:22:49Z
2019
Molecules 24 (2019)
http://hdl.handle.net/10261/211180
10.3390/molecules24030609
http://dx.doi.org/10.13039/501100003329
30744125
[EN] 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.
openAccess
Transport gap
Optical gap
OLED
Organic light-emitting diode
TD-DFT
Time-dependent DFT
Transport and optical gaps in amorphous organic molecular materials
artículo
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URL
https://digital.csic.es/bitstream/10261/211180/1/Verges_Transport_molecules-24-00609_2019.pdf
File
MD5
c6913066b7304b133ecfd091b350bfd9
2304057
application/pdf
Verges_Transport_molecules-24-00609_2019.pdf