{
  "abstract": "Two-dimensional (2D) nanomaterials provide a versatile platform for next-generation solar cells because their electronic structure, optical response, carrier transport, and interfacial chemistry can be engineered across multiple scales. However, photovoltaic performance and operational stability are governed not only by intrinsic material properties but also by coupled processes involving charge redistribution, interfacial recombination, ion migration, thermal transport, degradation, and fabrication-dependent microstructure. This review presents a closed-loop multiscale computational framework for the design, fabrication, and optimization of 2D-material-enabled solar cells. Density functional theory (DFT) and related quantum-mechanical methods are discussed for predicting band structure, band alignment, charge transfer, defect states, and optical properties, while molecular dynamics (MD) simulations address structural stability, ion migration, thermal effects, interfacial dynamics, and degradation. Finite element method (FEM)/COMSOL and device-scale models connect material-level descriptors to charge transport, recombination, thermal behavior, and photovoltaic metrics. Machine learning (ML) further enables high-throughput screening, property prediction, processing optimization, and inverse design. Particular emphasis is placed on bridging the simulation-to-fabrication gap by linking processing variables, including concentration, flake dimensions, functionalization, deposition, annealing, and interface formation, to realized structure and device performance. Experimental characterization and feedback are incorporated to refine computational models and guide subsequent design decisions. Overall, integrating quantum, atomistic, device-scale, data-driven, and fabrication-aware approaches provides a pathway toward efficient, stable, reproducible, and scalable 2D-material-based photovoltaic technologies.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemical Engineering",
    "University of Illinois Chicago",
    "Department of Civil, Materials, and Environmental Engineering"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 2,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Iman Najafipour",
      "orcid": "0000-0002-2278-3478"
    },
    {
      "affs": [
        0,
        1,
        2
      ],
      "name": "Santanu Chaudhuri"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/dsxz1x2smg1j4.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15009625/v1",
  "fulltext_url": null,
  "id": "dsxz1x2smg1j4",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009625/v1",
  "language": null,
  "licence": "CC-BY-NC-ND",
  "licence_label": "CC BY-NC-ND",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "2505|2D Materials and Applications"
    ]
  ],
  "openalex": "W7214717548",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009625/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-29",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/dsxz1x2smg1j4.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:21Z",
      "native_id": "10.26434/chemrxiv.15009625",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009625/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2505|2D Materials and Applications",
      "subfield": "materials-polymers"
    }
  ],
  "title": "Advances in Multiscale Computational Modeling of 2D Nanomaterials for Solar Cells: From Interface Design to Fabrication and Stability",
  "title_text": "Advances in Multiscale Computational Modeling of 2D Nanomaterials for Solar Cells: From Interface Design to Fabrication and Stability",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:21Z",
  "url": "https://research.draconitic.com/paper/dsxz1x2smg1j4",
  "venue": "ChemRxiv",
  "versions": []
}