Open AccessOptical Properties of OLED Materials by TDDFT
Author(s) -
Nobuhiko Akino,
Yasunari Zempo
Publication year - 2022
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/2207/1/012039
Subject(s) - time dependent density functional theory , oled , formalism (music) , wavelength , fluorene , materials science , computation , density functional theory , computational physics , spectrum (functional analysis) , optoelectronics , visible spectrum , optics , physics , computational chemistry , chemistry , nanotechnology , polymer , computer science , quantum mechanics , composite material , algorithm , art , musical , layer (electronics) , visual arts
For the material design of organic light emitting diodes, it is highly desired to simulate the spectral profile, that is, not only the peak wavelength but also its spectrum shape. Time dependent density functional theory in real-space and real-time formalism is applied to simulate the spectrum profile of typical organic materials, poly(9,9’-dioctyl-fluorene) and Ir(ppy) 3 . Although the some red-shift in the peak wavelength has been observed due to the use of the local density approximation, the overall simulated profiles agree well with the experiments. Although the study is in preliminary stage, the results show that this approach may be able to simulate the spectrum profile reasonably well within a reasonable computation time.