{"title":"First Principles Insight into Antiperovskite c-Na3HS Solid State Electrolyte","authors":"Sananya Chakraborty, Nidhi Verma, Ashok Kumar","doi":"arxiv-2409.09690","DOIUrl":null,"url":null,"abstract":"We explore the potential of novel antiperovskite c-Na3HS to be a solid-state\nelectrolyte for sodium-ion batteries. To investigate the dynamical stability,\nphase stability, thermal stability, mechanical stability and ionic, electronic\nand diffusive properties of c-Na3HS, the first-principles methods based on\ndensity functional theory (DFT) and ab-initio molecular dynamics (AIMD)\nsimulations have been employed. c-Na3HS has no imaginary phonon modes\nindicating its dynamical stability. Key findings include small\nenergy-above-hull, the wide band gap of 4.35 eV and mechanical stability\nanalysis that indicates the moderately hard and a little brittle nature of\nc-Na3HS. The activation energy of Na in c-Na3HS is calculated to be ~300 meV\nthat reduces to ~ 100 meV on introducing Na-vacancy. The ionic conductivity can\nbe enhanced up to ~3 order of magnitude by vacancy and halogen doping in\nc-Na3HS structure. Thus, the obtained results indicate that c-Na3HS can be\nviable option to be utilized as solid-state electrolyte in sodium-ion\nbatteries.","PeriodicalId":501234,"journal":{"name":"arXiv - PHYS - Materials Science","volume":"52 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2024-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"arXiv - PHYS - Materials Science","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/arxiv-2409.09690","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
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.