Abstract
Thermally-activated delayed fluorescence (TADF) is a concept which helps to harvest triplet excitations, boosting the efficiency of an organic light-emitting diode. TADF can be observed in molecules with spatially separated donor and acceptor groups with a reduced triplet-singlet energy level splitting. TADF materials with balanced electron and hole transport are attractive for realizing efficient single-layer organic light emitting diodes, greatly simplifying their manufacturing and improving their stability. Our goal here is to computationally screen such materials and provide a comprehensive database of compounds with a range of emission wavelengths, ionization energies, and electron affinities.
Highlights
For obtaining efficient organic light-emitting diodes (OLEDs), it is convenient to tune individual processes, such as charge injection, balanced hole and electron transport, and triplet and singlet exciton harvesting, by using dedicated layers
It would be useful to understand if the single-layer design can be employed for blue OLEDs: the issue here is the trap-free transport for both holes and electrons, which sets limits on the transport gap
The methyl groups on the m-xylene bridge ensure that the core unit is nearly orthogonal to the π bridge, leading to a small overlap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) and nearly zero ΔEST
Summary
For obtaining efficient organic light-emitting diodes (OLEDs), it is convenient to tune individual processes, such as charge injection, balanced hole and electron transport, and triplet and singlet exciton harvesting, by using dedicated layers. The ohmic charge injection and the absence of heterojunctions resulted in extremely low operating voltages and power efficiency in a single-layer OLED utilizing thermally activated delayed fluorescence, which helps to convert triplet into singlet excitons (Uoyama et al, 2012; Godumala et al, 2019). It would be useful to understand if the single-layer design can be employed for blue OLEDs: the issue here is the trap-free transport for both holes and electrons, which sets limits on the transport gap. We computationally pre-screen a set of molecules comprised of acceptor, donor, and bridge blocks and grade them according to the predicted emission wavelength
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