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Multiscale simulation of spectroscopic properties of B3PYMPM--CBP exciplexes in OLEDs

Nikita Olegovich Dubinets 1, 2, 3
Nikita Olegovich Dubinets
, 
Alexandra Yakovlevna Freidzon 1, 4
Alexandra Yakovlevna Freidzon
1 National Research Nuclear University MEPhI, 115409 Moscow, Russian Federation
4 Weizmann Institute of Science, 7610001 Rehovot, Israel
10.71267/mencom.7635
Published 2025-03-31
Communication , Volume 35, Issue 3, 320-323
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Dubinets N. O., Freidzon A. Y. Multiscale simulation of spectroscopic properties of B3PYMPM--CBP exciplexes in OLEDs // Mendeleev Communications. 2025. Vol. 35. No. 3. pp. 320-323.
GOST all authors (up to 50) Copy
Dubinets N. O., Freidzon A. Y. Multiscale simulation of spectroscopic properties of B3PYMPM--CBP exciplexes in OLEDs // Mendeleev Communications. 2025. Vol. 35. No. 3. pp. 320-323.
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TY - JOUR
DO - 10.71267/mencom.7635
UR - https://mendcomm.colab.ws/publications/10.71267/mencom.7635
TI - Multiscale simulation of spectroscopic properties of B3PYMPM--CBP exciplexes in OLEDs
T2 - Mendeleev Communications
AU - Dubinets, Nikita Olegovich
AU - Freidzon, Alexandra Yakovlevna
PY - 2025
DA - 2025/03/31
PB - Mendeleev Communications
SP - 320-323
IS - 3
VL - 35
ER -
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@article{2025_Dubinets,
author = {Nikita Olegovich Dubinets and Alexandra Yakovlevna Freidzon},
title = {Multiscale simulation of spectroscopic properties of B3PYMPM--CBP exciplexes in OLEDs},
journal = {Mendeleev Communications},
year = {2025},
volume = {35},
publisher = {Mendeleev Communications},
month = {Mar},
url = {https://mendcomm.colab.ws/publications/10.71267/mencom.7635},
number = {3},
pages = {320--323},
doi = {10.71267/mencom.7635}
}
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Dubinets, Nikita Olegovich, and Alexandra Yakovlevna Freidzon. “Multiscale simulation of spectroscopic properties of B3PYMPM--CBP exciplexes in OLEDs.” Mendeleev Communications, vol. 35, no. 3, Mar. 2025, pp. 320-323. https://mendcomm.colab.ws/publications/10.71267/mencom.7635.

Keywords

DFT
exciplex
interface
OLED
QM/EFP.
QM/MM

Abstract

Using polarizable continuum model, QM/MM and effective fragment potential (EFP) approaches, exciplex luminescence at the interface of two organic semiconductors, electron transporter B3PYMPM and hole transporter CBP, was simulated taking into account their environment. The effects of multiple nonequilibrium molecular conformations in the sample and the polarizable environment of the chromophores were analyzed. It was found that EFP provides the best description of the environment, making it possible to include both structural effects and molecular polarizability.

Funders

Russian Science Foundation
23-23-00429

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