First Principles Insight into Antiperovskite c-Na3HS Solid State Electrolyte

Sananya Chakraborty; Nidhi Verma; Ashok Kumar

First Principles Insight into Antiperovskite c-Na3HS Solid State Electrolyte

Materials Science 2024-09-17 v1

Authors: Sananya Chakraborty , Nidhi Verma , Ashok Kumar

Abstract

We explore the potential of novel antiperovskite c-Na3HS to be a solid-state electrolyte for sodium-ion batteries. To investigate the dynamical stability, phase stability, thermal stability, mechanical stability and ionic, electronic and diffusive properties of c-Na3HS, the first-principles methods based on density functional theory (DFT) and ab-initio molecular dynamics (AIMD) simulations have been employed. c-Na3HS has no imaginary phonon modes indicating its dynamical stability. Key findings include small energy-above-hull, the wide band gap of 4.35 eV and mechanical stability analysis that indicates the moderately hard and a little brittle nature of c-Na3HS. The activation energy of Na in c-Na3HS is calculated to be ~300 meV that reduces to ~ 100 meV on introducing Na-vacancy. The ionic conductivity can be enhanced up to ~3 order of magnitude by vacancy and halogen doping in c-Na3HS structure. Thus, the obtained results indicate that c-Na3HS can be viable option to be utilized as solid-state electrolyte in sodium-ion batteries.

Keywords

perovskite materials lithium-ion batteries

Cite

@article{arxiv.2409.09690,
  title  = {First Principles Insight into Antiperovskite c-Na3HS Solid State Electrolyte},
  author = {Sananya Chakraborty and Nidhi Verma and Ashok Kumar},
  journal= {arXiv preprint arXiv:2409.09690},
  year   = {2024}
}

Comments

22 pages, 6 figure, 3 tables

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