ChemistrySelect, volume 2, issue 29, pages 9495-9500
MD/QC Simulation of the Structure and Spectroscopic Properties of α-NPD-BAlq Exciplexes at an α-NPD/BAlq Interface in OLEDs
Publication type: Journal Article
Publication date: 2017-10-11
General Chemistry
Abstract
The structure and spectroscopic properties of exciplexes formed at an interface between a hole-transporting layer of N,N′-di(naphthalen-2-yl)-N,N′-diphenyl-benzidine (α-NPD) and an electron transporting layer of bis(2-methyl-8-quinolinato)(4-phenylphenolato)-aluminum (BAlq) in an OLED are investigated by multiscale (molecular dynamics, MD, and quantum chemistry, QC) simulations. Four α-NPD–BAlq pairs with different orientations of components are selected from the central 5-nm slab with the interface for subsequent QC calculations. Calculations for these pairs are performed within DFT/PBE0 and DFT/BHandHLYP approaches for the ground state and TDDFT/PBE0 and TDDFT/BHandHLYP approaches for the excited state with inclusion of D3BJ dispersion corrections. The calculated binding energies of the complexes are in the range from –19.0 to –24.7 kcal/mol in the ground state and from –21.9 to
–34.1 kcal/mol in the excited state. The calculated S1 excited states are characterized by strong intermolecular charge transfer, and the corresponding S1→S0 transition energies are in good agreement with the available experimental data.
Citations by journals
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RSC Advances
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RSC Advances
2 publications, 66.67%
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Mendeleev Communications
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Mendeleev Communications
1 publication, 33.33%
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Citations by publishers
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Royal Society of Chemistry (RSC)
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Royal Society of Chemistry (RSC)
2 publications, 66.67%
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Elsevier
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Elsevier
1 publication, 33.33%
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2
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Anger I. et al. MD/QC Simulation of the Structure and Spectroscopic Properties of α-NPD-BAlq Exciplexes at an α-NPD/BAlq Interface in OLEDs // ChemistrySelect. 2017. Vol. 2. No. 29. pp. 9495-9500.
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Anger I., Rykova E., Bagatur'yants A. A. MD/QC Simulation of the Structure and Spectroscopic Properties of α-NPD-BAlq Exciplexes at an α-NPD/BAlq Interface in OLEDs // ChemistrySelect. 2017. Vol. 2. No. 29. pp. 9495-9500.
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TY - JOUR
DO - 10.1002/slct.201701814
UR - https://doi.org/10.1002%2Fslct.201701814
TI - MD/QC Simulation of the Structure and Spectroscopic Properties of α-NPD-BAlq Exciplexes at an α-NPD/BAlq Interface in OLEDs
T2 - ChemistrySelect
AU - Anger, Igor
AU - Rykova, Elena
AU - Bagatur'yants, A. A.
PY - 2017
DA - 2017/10/11 00:00:00
PB - Wiley
SP - 9495-9500
IS - 29
VL - 2
SN - 2365-6549
ER -
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@article{2017_Anger,
author = {Igor Anger and Elena Rykova and A. A. Bagatur'yants},
title = {MD/QC Simulation of the Structure and Spectroscopic Properties of α-NPD-BAlq Exciplexes at an α-NPD/BAlq Interface in OLEDs},
journal = {ChemistrySelect},
year = {2017},
volume = {2},
publisher = {Wiley},
month = {oct},
url = {https://doi.org/10.1002%2Fslct.201701814},
number = {29},
pages = {9495--9500},
doi = {10.1002/slct.201701814}
}
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Anger, Igor, et al. “MD/QC Simulation of the Structure and Spectroscopic Properties of α-NPD-BAlq Exciplexes at an α-NPD/BAlq Interface in OLEDs.” ChemistrySelect, vol. 2, no. 29, Oct. 2017, pp. 9495-9500. https://doi.org/10.1002%2Fslct.201701814.
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