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HL: Fachverband Halbleiterphysik

HL 22: Focus Session: Young Semiconductor Forum

HL 22.9: Poster

Dienstag, 19. März 2024, 11:00–15:30, Poster F

Electrolytes at semi-conducting materials: From first principles to coarse-grained models — •Alexander Schlaich — SC SimTech, University of Stuttgart

The structure and dynamics of liquid electrolytes at semi-conducting materials is fundamental for applications ranging from energy storage via electrocatalysis to functional and responsive materials. However, modeling such systems is intricate since electrostatic interactions * and possibly charge transport * require to consider quantum-mechanical effects, whereas structural re-arrangements, charge transport and slow dynamics demand for long time- and length-scales. In this contribution I will summarize the work in my group showing how first-principle information can be incorporated to semi-classical molecular models to cover relevant scales. We further develop based on this information continuum models to target application-scale problems, i.e., bridge to full range from the micro- to the macro-scale. I will give an outlook showing examples from CO2-reduction in confined systems to coupled ionic-electronic transport in systems of conjugated polymers. I will also elaborate on our efforts making the corresponding workflows F.A.I.R. (findable, accessible, interoperable and reusable) by strict documentation and especially by including also the analysis of data, which too often is still neglected in discussions about scientific software.

Keywords: Ionic/electronic transport; Molecular Simulation; Multi-scale modelling; Research software; Energy storage and electrocatalysis