Researchers from the University of Amsterdam investigated the effects of twisting an electron donor-acceptor molecule. The conformational dependence of the matrix element for spin–orbit coupling (SOCME) and of the electronic coupling for charge separation are...
Highlights with ‘SOC-TDDFT’
Understanding halide perovskite solution chemistry
Solution synthesis is one of the most commonly employed method to prepare metal-halide perovskites for optoelectronic applications. A controlled perovskite growth from solution is crucial to obtain high quality materials and requires a deep understanding...
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...
Spin-orbit coupling increases dye-sensitized solar cells efficiency
The incident photon-to-current-conversion efficiency (IPCE) of dye-sensitized solar cells depends, amongst others, on the light-harvesting capabilities of the dye. In two recent studies, researchers from the Computational Lab for Hybrid/Organic Photovoltaics of CNR-ISTM Perugia, Italy,...
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...
Ru L2,3-edges XANES specta of a di-Ruthenium catalyst
L2,3-edges X-ray absorption near edge structure (XANES) spectra – transitions from 2p to εs and εd levels – contain important information about the electronic structure of transition metals in materials and molecules. To correctly interpret...
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...