Highlights with ‘OLEDs’

SCM at 9th China International OLEDs Summit

Fedor will be presenting at the Emerging Technologies 2020 conference in Shanghai. If you’re there, check out his talk in the OLEDs Summit track on January 15th. Learn how using simulations can accelerate new material...

SCM at Physics@Veldhoven

Going to the Physics@Veldhoven meeting? Don’t miss the SCM table at the “sponsorplein” (Meijerij Foyer) or make a speed date appointment (Limburg Foyer) for Wednesday 22nd! Stan and Mirko would love to discuss how the Amsterdam...

Multiscale OLED modeling: Collaboration with SimBeyond

Simbeyond and SCM are proud to announce their collaboration on Multiscale simulation for Organic Light Emitting Diodes (OLEDs): from molecule to device. This project will be carried out with the support of the Dutch agency...

Geometry Optimization with the Optimally Tuned Range-Separated Hybrid Functional

The state-of-the-art DFT is, as it turns out, too accurate for gas-phase calculations to be relevant to materials research.  Dielectric effects can be readily accounted for within the optimally tuned range-separated hybrid (OT-RSH) functional framework...

Advanced tutorial: Optimize TADF emitters for OLEDs

Learn how to use ADF to optimize molecules for Thermally Activated Delayed Fluorescence (TADF) for optimal conversion efficiency in OLED materials with our new advanced tutorial. TADF optimization tutorial

Tuning the range separation in LC-wPBE for organic electronics

Optimizing TADF emission Long-range corrected density functional theory can ameliorate some of the known problems of DFT dealing with charge transfer states (e.g. push-pull systems). These systems are of great interest for organic electronics, and...

Intersystem crossing through spin-orbit coupling in Os(II) complexes

The Os(fipz)(tfa)(CO)3 (tfa = trifluoroacetate, fipz=3-trifluoromethyl-5-(1-isoquinolinyl)-1,2-pyrazole) complex shows excitation-dependent emission quantum yield. The higher-energy excitation (< 340 nm) contributes more to phosphorescence than fluorescence, implying stronger intersystem crossing (ISC) for highly excited singlet states. Theoretical...

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...

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...

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...