Anthraquinone and its derivatives as sustainable materials for electrochemical applications – a joint experimental and theoretical investigation of the redox potential in solution
Josef M. Gallmetzer, Stefanie A. Kroll, Daniel Werner, Dominik Wielend, Mihai Irimia‐Vladu, Engelbert Portenkirchner, Niyazi Serdar Sariçiftçi, Thomas S. Hofer
Abstract
-dimethylformamide have been correlated against newly measured experimental data. In addition to the calculations performed using density functional theory (DFT), the performance of different semi-empirical density functional tight binding (DFTB) approaches has been critically assessed. It was shown that the SCC DFTB/3ob parametrization in conjunction with the COSMO solvation model provides a highly adequate description of the electrochemical potentials also in the case of the two-fold reduced species. While the quality in the correlation against the experimental data proved to be slightly inferior compared to the employed DFT approach, the highly advantageous cost-accuracy ratio of the SCC DFTB/3ob/COSMO framework has important implications in the formulation of hierarchical screening strategies for materials associated with organic electronics. Based on the observed performance, the low-cost method provides sufficiently accurate results to execute efficient pre-screening protocols, which may then be followed by a DFT-based refinement of the best candidate structures to facilitate a systematic search for new, high-performance organic electronic materials.