Molecular library of OLED host materials—Evaluating the multiscale simulation workflow

Amorphous small-molecule organic materials are utilized in light emitting diodes (OLEDs), with device performance relying on appropriate chemical design. Due to the vast number of contending materials, a symbiotic experimental and simulation approach would be greatly beneficial linking structure macroscopic material properties. We review approaches proposed for predicting then present library OLED hosts, containing input files, results simulations, experimentally measured references quantities relevant materials. find that there is linear proportionality between simulated glass transition temperatures, despite quantitative disagreement. Computed ionization energies excellent agreement ultraviolet photoelectron photoemission spectroscopy air measurements. also observe correlation calculated electron affinities cyclic voltammetry energetic disorder correlates well thermally stimulated luminescence measurements charge mobilities agree remarkably space charge–limited current For studied host we has greatest impact carrier mobility. Our helps swiftly evaluate properties new by providing well-defined structural building blocks. The public open improvements. envision expanding workflow guidance future