Februar

Bild des Monats Februar 2021

Characterisation of LIPON model structures and interphases by means of DFT

The performance of solid-state batteries is affected by Li-ion transport through the solid-state electrolyte and the interphase to the electrodes. Deep atomic-level insights into lithium ion transport and interface properties can be provided by density functional theory studies. In our study, the formation and transport of Li vacancies and Li interstitial ions were characterized in several lithium phosphorus oxynitride (LIPON) model structures with different anionic building blocks as a function of POuN4-u units. In addition, common density functionals for battery materials were investigated with the uncertainty concept to provide activation energies, diffusion coefficients and ionic conductivities with a range of fluctuation of the DFT approach. Interphases of LIPON to metallic Li and lithium titanate (LTO) were also investigated using the DFT method. Various methods such as kernel density estimation or coordination numbers were used to accurately characterize the interface and identify possible decomposition products.

Dieses Bild wurde eingereicht von Pascal Henkel, Arbeitsgruppe Prof. Doreen Mollenhauer.

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