DataSheet1_Virtual Screening of TADF Emitters for Single-Layer OLEDs.PDF

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.

热激活延迟荧光（Thermally-activated delayed fluorescence, TADF）是一种可捕获三重态激子、提升有机发光二极管（Organic Light Emitting Diode, OLED）效率的核心概念。该效应可在具有空间分离给体与受体基团、且三重态-单重态能级差较小的分子中被观测到。具备平衡电子与空穴传输性能的TADF材料，在制备高效单层有机发光二极管领域极具应用价值，可显著简化器件制备工艺并提升器件稳定性。本研究的目标是通过计算手段筛选此类材料，并构建涵盖多组发射波长、电离能与电子亲和能的化合物综合数据库。