Scientists at SCM are passionate about making computational chemistry work for you, to help your research and development. We feel strongly about developing user-friendly and powerful software, to make your research life easier. We always value feedback on how to further improve our software in terms of capabilities, speed and usability!
Modeling phosphorescent lifetimes of OLED emitters
In organic light-emitting diodes (OLEDs), phosphorescent dyes increase the maximum theoretical efficiency from 25% to 100% with respect to fluorescent dyes. To model the spin-forbidden phosphorescence from the triplet state to the singlet ground state, T1 → S0, spin-orbit coupling must be included in TDDFT calculation (SOC-TDDFT). With ADF it is possible to calculate phophorescent lifetimes with SOC-TDDFT, as explained in this guided example for a famous OLED emitter, the 5d transition metal complex Ir(ppy)3.
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 for enterprises, RVO (Rijksdienst voor Ondernemend Nederland), via the MIT R&D instrument.
Electron and hole mobilities in organic electronics: charge transfer integrals
Charge mobility is of crucial importance for efficiency in organic electronic devices such as field-effect transistors (OFETs), light-emitting diodes (OLEDs) and photovoltaic cells (OPVs). In the so-called hopping regime, charges move incoherently from site to site, with a rate determined by the charge transfer integrals, which are straightforwardly calculated with the unique fragment-based approach in ADF.
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