MORAL, Monica; MUCCIOLI, Luca; SON, Wonjoon; OLIVIER, Yoann; SANCHO-GARCIA, Juan-Carlos

doi:10.1021/ct500957s

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MORAL, Monica
Departamento de Quımica Fısica [Alicante]

MUCCIOLI, Luca
Dipartimento di Chimica Industriale ‘‘Toso Montanari’’
Laboratoire de Chimie des Polymères Organiques [LCPO]
Team 4 LCPO : Polymer Materials for Electronic, Energy, Information and Communication Technologies

SON, Wonjoon
Samsung Adv Inst Technol, S. Korea

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Journal of Chemical Theory and Computation. 2015, vol. 11, n° 1, p. 168-177

American Chemical Society

Résumé en anglais

New materials for OLED applications with low singlet-triplet energy splitting have been recently synthesized in order to allow for the conversion of triplet into singlet excitons (emitting light) via a Thermally Activated Delayed Fluorescence (TADF) process, which involves excited-states with a non-negligible amount of Charge-Transfer (CT). The accurate modeling of these states with Time-Dependent Density Functional Theory (TD-DFT), the most used method so far because of the favorable trade-off between accuracy and computational cost, is however particularly challenging. We carefully address this issue here by considering materials with small (high) singlet-triplet gap acting as emitter (host) in OLEDs and by comparing the accuracy of TD-DFT and the corresponding Tamm-Dancoff Approximation (TDA), which is found to greatly reduce error bars with respect to experiments thanks to better estimates for the lowest singlet-triplet transition. Finally, we quantitatively correlate the singlet-triplet splitting values with the extent of CT, using for it a simple metric extracted from calculations with double-hybrid functionals, that might be applied in further molecular engineering studies.< Réduire

Mots clés en anglais

HIGH-PERFORMANCE

ORGANIC SEMICONDUCTORS

DISPERSION CORRECTIONS

ACTIVATED DELAYED FLUORESCENCE

DENSITY-FUNCTIONAL THEORY

TAMM-DANCOFF APPROXIMATION

LIGHT-EMITTING-DIODES

FIELD-EFFECT TRANSISTORS

EXCITED-STATES

CONFIGURATION-INTERACTION

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Theoretical Rationalization of the Singlet-Triplet Gap in OLEDs Materials: Impact of Charge-Transfer Character

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