High-Throughput Virtual Screening of Host Materials and Rational Device Engineering for Highly Efficient Solution-Processed Organic Light-Emitting Diodes

The appropriate choice of host and electron-transporting material (ETM) plays a very crucial role in the generation and collection of radiative excitons in the desired recombination zone of organic light-emitting diodes (OLEDs). Due to the sustainable development of material organic chemistry, there is a big library of functional materials that leads to uncountable combinations of device structures, which might achieve a desirable high device performance. However, there is no appropriate methodology available for the fast virtual screening of organic materials and designing a suitable device structure. Here, we have used the electrical software package SETFOS 4.5 for high-throughput virtual screening of host materials and developed a highly efficient multistack OLED device structure. To further enhance the device performance, a co-host approach has been used, and the final device structure has also been optimized with two different ETMs. The best-optimized Ir(ppy) 3 -based solution-processed green OLED device exhibited a maximum power efficiency (PE) of 83.20 lm/W and brightness of 61,362 cd/m 2 with a driving voltage of 2.1 V without using any light extraction outcoupling techniques, which is the best among the OLEDs in its own category. The developed device structure has also been utilized to fabricate highly efficient blue hazard-free low-color temperature OLEDs for a physiologically friendly light at night. The resultant 2083 K OLED device displayed a maximum PE of 51.4 lm/W and luminance of 44,548 cd/m 2 with a turn-on voltage of 2.1 V that is also 42 and 104 times safer in terms of retinal protection and ∼4 and ∼11 times safer in terms of melatonin generation when compared with those of a real candle and incandescent bulb, respectively. The observed excellent device performance may be attributed to the balanced charge carrier in the recombination zone, broader emissive layer due to a mixed-host system, less accumulation of charges at the injecting surfaces, well-aligned triplet energy and molecular orbital energy level of the host and guest, and high electron mobility and enhanced hole blocking ability of the employed ETM in the designed OLED device structure.