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| Main Authors: | , , |
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| Format: | Preprint |
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2024
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| Online Access: | https://arxiv.org/abs/2409.09690 |
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| _version_ | 1866910604288065536 |
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| author | Chakraborty, Sananya Verma, Nidhi Kumar, Ashok |
| author_facet | Chakraborty, Sananya Verma, Nidhi Kumar, Ashok |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2409_09690 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | First Principles Insight into Antiperovskite c-Na3HS Solid State Electrolyte Chakraborty, Sananya Verma, Nidhi Kumar, Ashok Materials Science 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. |
| title | First Principles Insight into Antiperovskite c-Na3HS Solid State Electrolyte |
| topic | Materials Science |
| url | https://arxiv.org/abs/2409.09690 |