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This document summarizes a study on the sodium-ion solid electrolyte Na3PS4 and potential improvements through halogen doping. Density functional theory molecular dynamics simulations were performed on cubic and tetragonal Na3PS4. The simulations showed high sodium conductivity in both phases based on predicted self-diffusion. Introducing just 2% sodium-ion vacancies resulted in a conductivity order of magnitude higher than stoichiometric Na3PS4. Simulations of halogen-doped cubic Na3PS4 suggested bromine d

Author
yuvrajsoni11031999
Language
EN

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