首页|Excited states in RED/near infrared region TADF molecules: TDDFT vs ADC (2)
Excited states in RED/near infrared region TADF molecules: TDDFT vs ADC (2)
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NSTL
Elsevier
Choosing a computational method to analyze excited state properties is a difficult task, and more so in cases of emitters exhibiting thermally activated delayed fluorescence. In this work, four molecules which emit in red and near IR region are considered, and properties of low-lying excited singlets and triplets obtained from DFT functionals are compared against the ADC(2) results. Results obtained from various functionals and ADC(2) differ significantly from each other. We recommend a cautious use of DFT functionals for excited studies in these types of systems, and wherever possible, the use of ADC(2) can be considered.
TADFExcited StatesADC(2) vs TDDFTDENSITY-FUNCTIONAL THEORYDELAYED FLUORESCENCE TADFDOUBLE-EXCITATIONSORBITAL EXCHANGETRIPLET
Kesari, Shaivi、Mishra, Brijesh Kumar、Panda, Aditya N.
NSTL
Elsevier
