Highlights with ‘organic electronics’

Predicting phosphorescent rates of Ir(III) complexes

The theoretical luminescence efficiency of fluorescent-only organic light-emitting diodes (OLEDs) can be increased from 25% to 100% by harvesting triplet excitons with transition metal complexes, most notably Ir(III). In a recent J. Phys. Chem. C...

Water adsorption and dissociation on titania surfaces with ReaxFF

Researchers from Penn State studied the adsorption and dissociation of water on various anatase surfaces and rutile (110) at various coverages with a newly developed reactive force field. The reactive MD calculations agree with previous...

Case study on OLED modeling with ADF

Mr. Kento Mori of Ryoka (now MOLSIS), reselling ADF in Japan, have conducted a case study on fac-tris(2-phenylpyridine)iridium (Ir(ppy)3), bis(4,6-difluorophenylpyridinato-N,C2)picolinatoiridium (FIrpic) and bis(2-benzo[b]thiophen-2-yl-pyridine)(acetylacetonate)iridium(III) (Ir(btp)2(acac)), molecules of great interest in the development of Organic Light Emitting Diodes...

Recent advances in Frozen-Density Embedding: State-Selective Excitations, Charge Transfer, Spin Densities

ADF developer Johannes Neugebauer and his co-workers have showcased new methodologies within the Frozen-Density Embedding (FDE) framework. With FDE, much larger systems can be studied than with traditional DFT. Furthermore, as densities can be localized...

Understanding OLED phosphorescence with SOC-TDDFT

Organic light emitting diodes (OLEDs) are used in displays in smartphones and televisions, and future applications include general lighting and flexible screens. Phosphorescent emitters typically achieve higher quantum efficiencies. At the University of Queensland’s Centre...