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Understanding excited state properties of host materials in OLEDs: simulation of absorption spectrum of amorphous 4,4-bis(carbazol-9-yl)-2,2-biphenyl (CBP)

Inanlou, Samaneh 1; Cortés-Mejía, Rodrigo ORCID iD icon 1; Özdemir, Ali Deniz 2; Höfener, Sebastian 1; Klopper, Wim ORCID iD icon 1,2; Wenzel, Wolfgang 2; Xie, Weiwei ; Elstner, Marcus 1,3
1 Institut für Physikalische Chemie (IPC), Karlsruher Institut für Technologie (KIT)
2 Institut für Nanotechnologie (INT), Karlsruher Institut für Technologie (KIT)
3 Institut für Biologische Grenzflächen (IBG), Karlsruher Institut für Technologie (KIT)

Abstract:

4,4-Bis(carbazol-9-yl)-2,2-biphenyl (CBP) is widely used as a host material in phosphorescent organic light-emitting diodes (PhOLEDs). In the present study, we simulate the absorption spectra of CBP in gas and condensed phases, respectively, using the efficient time-dependent long-range corrected tight-binding density functional theory (TD-LC-DFTB). The accuracy of the condensed-phase absorption spectra computed using the structures obtained from classical molecular dynamics (MD) and quantum mechanical/molecular mechanical (QM/MM) simulations is examined by comparison with the experimental absorption spectrum. It is found that the TD-LC-DFTB gas-phase spectrum is in good agreement with the GW-BSE spectrum, indicating TD-LC-DFTB is an accurate and robust method in calculating the excitation energies of CBP. For the condensed-phase spectrum, we find that the electrostatic embedding has a minor influence on the excitation energy. Computing accurate absorption spectra is a particular challenge since static and dynamic disorders have to be taken into account. The static disorder results from the molecular packing in the material, which leads to molecule deformations. ... mehr


Verlagsausgabe §
DOI: 10.5445/IR/1000143229
Veröffentlicht am 22.02.2022
Originalveröffentlichung
DOI: 10.1039/D1CP04293A
Scopus
Zitationen: 2
Web of Science
Zitationen: 1
Dimensions
Zitationen: 2
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Biologische Grenzflächen (IBG)
Institut für Nanotechnologie (INT)
Institut für Physikalische Chemie (IPC)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2022
Sprache Englisch
Identifikator ISSN: 1463-9076, 1463-9084
KITopen-ID: 1000143229
HGF-Programm 43.32.01 (POF IV, LK 01) Molecular Materials Basis for Optics & Photonics
Weitere HGF-Programme 43.31.01 (POF IV, LK 01) Multifunctionality Molecular Design & Material Architecture
Erschienen in Physical chemistry, chemical physics
Verlag Royal Society of Chemistry (RSC)
Band 24
Heft 7
Seiten 4576–4587
Vorab online veröffentlicht am 02.02.2022
Nachgewiesen in Dimensions
Web of Science
Scopus
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