DFT calculation of NMR parameters for the K doped CsPbF3 solid-state ionic conductor: A small step toward a green vigor

The lack of a decent solid-state ionic conductor has hindered the large-scale application of solid-state batteries, which are considered to be the potential game changer for energy transition. The recently reported K doping CsPbF3 material system has shed light on this problem. This material possesses high ionic conductivity and a wide...

Ion-Conduction in Solid-State Electrolytes: Investigating the fundamental conduction mechanism in Na3PnS4 (Pn = P, As, Sb) through computation and experiment

Recent studies on various solid-state electrolytes showed that while improvements to the ionic conductivity are progressing swiftly, the understanding of the fundamental conduction mechanism is still lagging behind. We attempt to improve this understanding by providing a more complete overview of how different static (structural) and dynamic ...

Development and optimization of ultrathin solid electrolyte systems for TF Li-ion batteries

Solid state Li ion batteries have garnered attention due to their high safety and increased energy density. A key challenge towards commercialization is reduction of the high interface resistance affecting the charge transfer and in turn performance. In this thesis the aim is to analyze lithium phosphorous oxynitride (LiPON) properties. By...

Simulation of lithium distribution and diffusion pathways in Li₆PS₅X (X = Cl, Br, I) and Li₇PX₆ (X = S, Se) by means of ab-initio molecular dynamics

Diffusivities and lithium distributions in Li₆PS₅X (X = Cl, Br, I) and Li₇PX₆ (X = S, Se) are investigated by means of molecular dynamics simulations. The best lithium conduction is found in Li₆PS₅Cl with diffusivity of over 1 S/cm at 600 K. The halide rich Li₅PS<sub>4<...