{
  "abstract": "In this work, we propose a group II/IIIA-based Janus MBene, MgAlB_2, and investigate its electrochemical properties using first-principles calculations. The substitution of one Mg layer in Mg_2B_2 MBene by an Al layer breaks the structural symmetry and generates a permanent out-of-plane polarization, giving rise to a distinct electronic environment compared with the parent Mg_2B_2 and Al_2B_2 monolayers. Electronic-structure analysis reveals enhanced orbital hybridization among B, Mg, and Al states near the Fermi level, resulting in improved electronic delocalization across the monolayer. The Janus MgAlB_2 monolayer is found to possess excellent dynamical, mechanical, and thermal stability. Owing to its polarization-modified energy landscape, Li ions migrate with an exceptionally low diffusion barrier of 17.1 meV, corresponding to a room-temperature diffusion coefficient of 3.43x10^-10 cm^2/s. Unlike the pristine Mg_2B_2 and Al_2B_2 monolayers, which support only a single stable adsorption layer, MgAlB_2 accommodates two complete Li layers. Detailed analysis shows that the residual polarization retained after first-layer lithiation continues to promote Li adsorption, whereas increasing Li-Li electrostatic interactions eventually limit further storage. As a result, the Janus monolayer delivers a high theoretical specific capacity of 1470.24 mAh/g together with a small volume expansion of only 3.7% during maximum lithiation. The present study demonstrates that intrinsic polarization can be utilized to regulate both the thermodynamics and kinetics of Li storage, providing a design strategy for high-rate and high-capacity two-dimensional electrode materials.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": "Journal reference: Nanoscale (2026)",
  "arxiv": "2607.03823",
  "author_total": 4,
  "authors": [
    {
      "name": "Pritam Samanta"
    },
    {
      "name": "Sashank Kumar Pandey"
    },
    {
      "name": "Amit Kumar Jana"
    },
    {
      "name": "Prakash Parida"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/b0yxt6eqxvjne.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2607.03823",
  "fulltext_url": null,
  "id": "b0yxt6eqxvjne",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2607.03823",
  "language": null,
  "licence": "CC0-1.0",
  "licence_label": "CC0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/publicdomain/zero/1.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mes-hall"
    ],
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ],
    [
      "arxiv",
      "cond-mat.other"
    ]
  ],
  "openalex": null,
  "pdf_url": "https://arxiv.org/pdf/2607.03823",
  "pmcid": null,
  "pmid": null,
  "published": "2026-07-04",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/b0yxt6eqxvjne.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:26:45Z",
      "native_id": "2607.03823",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2607.03823"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mes-hall",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Janus MgAlB_2 MBene: a dipole-engineered anode for ultrafast Li-ion transport and exceptional lithium storage",
  "title_text": "Janus MgAlB_2 MBene: a dipole-engineered anode for ultrafast Li-ion transport and exceptional lithium storage",
  "type": "preprint",
  "updated_at": "2026-10-30T12:26:45Z",
  "url": "https://research.draconitic.com/paper/b0yxt6eqxvjne",
  "venue": "arXiv",
  "versions": [
    {
      "doi": "10.1039/d6nr02403c",
      "pid": null,
      "relation": "published-as",
      "title": null,
      "venue": null
    }
  ]
}