Highlights with ‘organic electronics’

Controlled doping of organic semiconductors

The process of electrical doping, or charge transfer in general terms, was used in the early stages of developing organic electronics when conducting polymers were first discovered. Since then it has been largely unexplored in stark contrast...

Two ADF publications in Nature Chemistry

On 15 August 2016, two papers were published in Nature Chemistry featuring ADF charge transfer calculations from Grozema & Renaud (TU Delft).

Dyes on TiO2: ReaxFF + TDDFT study

Reactive Molecular Dynamics simulations with ReaxFF have been used successfully in combination with Time-Dependent Density Functional Theory (TDDFT) calculations to disclose structural features, aggregation characteristics, dynamics and spectroscopic properties of an organic dye adsorbed on a...

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...

FDE: hole decay in DNA, long-range charge separation

In two recent publications, frozen density embedding has been used to study hole decay in DNA and long-range charge-separation processes. Charges and spins can be constrained in different subsystems with the linear-scaling subsystem DFT approach,...

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,...

Singlet Fission Yields in Organic Crystals

The splitting of a singlet excited state in two triplet excited states, singlet fission (SF), could drastically enhance the efficiency of organic photovoltaic (OPV) devices. In practice, however, the SF yield is typically very low....

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 et al. of Ryoka Systems Inc., the SCM reseller in Japan, have recently 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...