{
  "abstract": "A systematic SCAPS-1D simulation was performed to evaluate the effects of charge-transport-layer selection, MAPbI3 crystal phase, TiO2 modification, and key device parameters on the photovoltaic performance of MAPbI3-based perovskite solar cells. Twenty-five combinations of five electron transport layers (ETLs) and five hole transport layers were first screened using tetragonal MAPbI3 as the absorber. The TiO2/P3HT combination exhibited the highest power conversion efficiency (PCE) of 23.653% and was selected for subsequent analysis. Comparison of cubic, orthorhombic, and tetragonal MAPbI3 showed that the tetragonal phase delivered the highest PCE, primarily owing to its higher short-circuit current density despite its relatively lower open-circuit voltage. Li-, Co-, Mg-, and Al-doped TiO2 ETLs were then evaluated, among which Mg:TiO2 produced the largest and most consistent performance improvement, increasing the PCE of the tetragonal device to 23.951%, mainly through an enhancement in fill factor. The selected Glass/FTO/Mg:TiO2/tetragonal-MAPbI3/P3HT/Au device was further optimized by varying the absorber thickness, Mg:TiO2 donor concentration, MAPbI3 bulk defect density, interface defect density, and back-contact work function. Under the stepwise-selected low-defect conditions, the device achieved a simulated open-circuit voltage of 1.166 V, short-circuit current density of 27.600 mA cm−2, fill factor of 87.580%, and PCE of approximately 28.18%. The results highlight the importance of jointly optimizing absorber properties, electron-transport characteristics, defect density, and contact energetics, and they provide a theoretical basis for narrowing the experimental design space of high-performance MAPbI3 perovskite solar cells.",
  "abstract_shown": true,
  "affiliations": [
    "College of Physics, Changchun Normal University, Changchun 130032, China",
    "Changchun Jilin University Zhengyuan Information Technologies Co., Ltd., Changchun 130012, China"
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 5,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Chunlei Shi"
    },
    {
      "affs": [
        0
      ],
      "name": "Xuan Yu"
    },
    {
      "affs": [
        1
      ],
      "name": "Ji Liu",
      "orcid": "0009-0008-4162-7447"
    },
    {
      "affs": [
        0
      ],
      "name": "Zhiyuan Chen"
    },
    {
      "affs": [
        0
      ],
      "name": "Jian Jiao"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/6qkwj9ag4b4ab.bib",
  "cited_by": 0,
  "doi": "10.3390/nano16191237",
  "fulltext_url": "https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13667230/?tool=EBI",
  "id": "6qkwj9ag4b4ab",
  "issns": [
    "2079-4991"
  ],
  "landing_url": "https://europepmc.org/article/PMC/PMC13667230",
  "language": "eng",
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "2208|Perovskite Materials and Applications"
    ]
  ],
  "openalex": "W7214948119",
  "pdf_url": "https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13667230/pdf/?tool=EBI",
  "pmcid": "PMC13667230",
  "pmid": null,
  "published": "2026-09-30",
  "publisher": "MDPI AG",
  "ris": "https://research.draconitic.com/paper/6qkwj9ag4b4ab.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:35Z",
      "native_id": "PMC:PMC13667230",
      "source": "europepmc",
      "url": "https://europepmc.org/article/PMC/PMC13667230"
    },
    {
      "first_seen": "2026-10-30T12:18:45Z",
      "native_id": "10.3390/nano16191237",
      "source": "crossref",
      "url": "https://www.mdpi.com/2079-4991/16/19/1237"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "issn:2079-4991",
      "subfield": "materials-polymers"
    }
  ],
  "title": "Numerical Simulation of the Effect of Mg-Doped TiO2 Electron Transport Layer on the Performance of Tetragonal MAPbI3 Perovskite Solar Cells",
  "title_text": "Numerical Simulation of the Effect of Mg-Doped TiO2 Electron Transport Layer on the Performance of Tetragonal MAPbI3 Perovskite Solar Cells",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:18:45Z",
  "url": "https://research.draconitic.com/paper/6qkwj9ag4b4ab",
  "venue": "Nanomaterials (Basel, Switzerland)",
  "versions": []
}