Dresden 2020 – wissenschaftliches Programm
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MM 42.1: Vortrag
Mittwoch, 18. März 2020, 15:45–16:00, IFW D
Charge carrier diffusion in MgSc2Se4 spinel structures — •Manuel Dillenz, Mohsen Sotoudeh, and Axel Groß — Institut für Theoretische Chemie, Universität Ulm, 89069 Ulm, Germany
New battery technologies have to meet a multitude of requirements in order to compete with Li-ion batteries, among them a sufficiently high ionic mobility both in the electrolyte and the electrodes. Materials that crystallize in the spinel structure represent promising materials that could meet this requirement. Here we present first-principles electronic structure calculations based on density functional theory (DFT) that have been performed to study the charge carrier diffusion in the MgSc2Se4 spinel structure. MgSc2Se4 exhibits very low diffusion barriers for Mg ion diffusion and is therefore a good candidate for solid electrolytes in Mg-ion batteries. In order to elucidate the factors determining the ion mobility we have also determined the diffusion barriers of other mono- and bivalent ions in this material and various other spinel structures in order to be able to derive chemical trends. These calculations show that the size and the charge of the ions influence the ion mobility. We will discuss further factors that could affect the ion mobility.