Related papers: Thermal Activation Bottleneck in TADF OLEDs based …
The efficiency of an organic light-emitting diode (OLED) is fundamentally governed by the spin of recombining electron-hole pairs (singlet and triplet excitons), since triplets cannot usually emit light. The singlet-triplet energy gap, a…
We present a computationally efficient framework for predicting the excited-state properties of thermally activated delayed fluorescence (TADF) emitters, integrating extended tight-binding (\xtb), simplified Tamm-Dancoff approximation…
Thermally activated delayed fluorescence (TADF) emitters are essential for next-generation, high-efficiency organic light-emitting diodes (OLEDs), yet their rational design is hampered by the high computational cost of accurate…
Donor-acceptor type compounds are an important category of organic materials that show properties suitable for light emission applications. To achieve a full understanding of the mechanism of thermally activated delayed fluorescence (TADF)…
Here, a novel deep blue emitter SBABz4 for use in organic light-emitting diodes (OLED) is investigated. The molecular design of the emitter enables thermally activated delayed fluorescence (TADF), which we examine by temperature-dependent…
Triplet excited states in organic semiconductor materials and devices are notoriously difficult to detect and study with established spectroscopic methods. Yet, they are a crucial intermediate step in next-generation organic light emitting…
Organic semiconductors show complex phenomena due to their high energetic disorder. A striking example is the possibility of an increased effective temperature T_eff of the charge carrier distribution relative to the lattice temperature,…
Mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) has recently emerged as an attractive electronic-structure method for studying photochemical processes, given that it bridges the computational efficiency of…
Organic light-emitting diodes (OLEDs) are central to modern display technologies and are promising candidates for low-cost energy-efficient lighting. Their performance is determined by numerous, intricate fabrication parameters, but not…
The triplet harvesting is a main challenge in organic light-emitting devices (OLEDs), due to the radiative decay of triplet is spin-forbidden. Here, we designed and synthesized two D-A type molecules, TPA-TAZ and TCP. The OLEDs based on…
This work demonstrates the unique approach of introducing divacancy imperfections in topological Stone-Wales type defected graphene quantum dots for harvesting both singlet and triplet excitons, essential for fabricating fluorescent organic…
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between states are most likely. Systems relevant to photochemical…
The quest for a spin-polarized organic light emitting diode (spin-OLED) is a common goal in the emerging fields of molecular electronics and spintronics. In this device two ferromagnetic electrodes are used to enhance the…
To elucidate the high external quantum efficiency observed for organic light-emitting diodes using a bisanthracene derivative, BD1, as the emitting molecule, off-diagonal vibronic coupling constants (VCCs) between the excited states of BD1,…
In weakly spin-orbit coupled materials, the spin-selective nature of recombination can give rise to large magnetic-field effects, for example on electro-luminescence from molecular semiconductors. While silicon has weak spin-orbit coupling,…
We designed and synthesized a new organic light-emitting diode (OLED) emitter, SBABz4, containing spiro-biacridine donor (D) in the core surrounded by two benzonitrile acceptors (A). The dual A-DxD-A structure is shown to provide pure-blue…
TADF emitter performance depends on both thermodynamic and kinetic factors. We analyze 747 experimentally known TADF molecules computationally to extract quantitative design guidelines. Using a validated xTB-based workflow, we examine how…
The computational design of heteroatom-doped organic dyes for dye-sensitized solar cells (DSSCs) remains challenging, as predictive methods must accurately describe long-range charge-transfer (CT) excitations while remaining computationally…
Engineering a low singlet-triplet energy gap ({\Delta}EST) is necessary for efficient reverse intersystem crossing (rISC) in delayed fluorescence (DF) organic semiconductors, but results in a small radiative rate that limits performance in…
Multi-resonance thermally activated delayed fluorescence (MR-TADF) materials have garnered significant research interest owing to their remarkably narrow emission spectra with full width at half maximum (FWHM) below $40~\text{nm}$,…