{
  "abstract": "This work presents the computationally guided design of ten acceptor-engineered D-π-A dyes (J1-J10) derived from a reference carbazole-phenothiazine dye (J) for DSSC applications with possible relevance to indoor photovoltaics. The engineered dyes demonstrate tunable optoelectronic properties compared with the reference. Notably, J2 achieves the smallest HOMO-LUMO gap (1.13 eV) and lowest exciton binding energy (0.01 eV), while J6 shows a red-shifted optical response; however, their LUMO levels lie below the TiO₂ conduction band, limiting their suitability as sensitizers. A combined analysis of key molecular-level descriptors, including energy-level alignment, charge-transport behavior, and adsorption stability, identifies J10 as the most balanced sensitizer candidate in the designed series. J10 exhibits a favorable LUMO position for electron injection, a reduced HOMO-LUMO gap of 2.16 eV, favorable charge-transport-related descriptors, and favorable dye-TiO₂ interaction, suggesting its potential for future experimental evaluation as a DSSC sensitizer. This work highlights the role of acceptor engineering in tuning carbazole-based sensitizers and provides theoretical guidance for future DSSC dye design with possible relevance to indoor photovoltaic applications.",
  "abstract_shown": true,
  "affiliations": [
    "Materials Science and Engineering, School for Engineering of Matter, Transport and Energy, Ira A. Fulton Schools of Engineering, Arizona State University Tempe Arizona 85287 USA jsaeed14@asu.edu.",
    "Department of Chemistry, Division of Science and Technology, University of Education Lahore D. G. Khan Campus Dera Ghazi Khan 32200 Pakistan riaz.hussain@ue.edu.pk.",
    "School of Molecular Sciences, Biodesign Center for Sustainable Macromolecular Materials and Manufacturing (SM3), Arizona State University Tempe 85287 Arizona USA mdhaide1@asu.edu.",
    "Department of Chemistry, Ghazi University Dera Ghazi Khan 32200 Pakistan maahmad@gudgk.edu.pk.",
    "Institute of Chemical Sciences, Bahauddin Zakariya University Multan 60800 Pakistan drajazhussain@bzu.edu.pk.",
    "Department of Chemistry, COMSATS University Abbottabad Campus Abbottabad 22060 Pakistan khurshid@cuiatd.edu.pk.",
    "Department of Chemistry, Faculty of Science, King Khalid University P.O. Box 960 Abha 61421 Saudi Arabia ssalarvagi@kku.edu.sa."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 7,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Javeria Saeed",
      "orcid": "0009-0009-8355-5784"
    },
    {
      "affs": [
        1
      ],
      "name": "Riaz Hussain",
      "orcid": "0000-0002-6154-1244"
    },
    {
      "affs": [
        2
      ],
      "name": "Muhammad Durair Sajjad Haider",
      "orcid": "0009-0002-5844-2998"
    },
    {
      "affs": [
        3
      ],
      "name": "Maqbool Ahmad"
    },
    {
      "affs": [
        4
      ],
      "name": "Ajaz Hussain"
    },
    {
      "affs": [
        5
      ],
      "name": "Khurshid Ayub",
      "orcid": "0000-0003-0990-1860"
    },
    {
      "affs": [
        6
      ],
      "name": "Saleh S Alarfaji"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/2cnx9c6zt2b74.bib",
  "cited_by": 0,
  "doi": "10.1039/d6ra07369g",
  "fulltext_url": "https://europepmc.org/articles/PMC13711386",
  "id": "2cnx9c6zt2b74",
  "issns": [
    "2046-2069"
  ],
  "landing_url": "https://europepmc.org/article/MED/42948568",
  "language": "eng",
  "licence": "CC-BY-NC",
  "licence_label": "CC BY-NC",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by-nc/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "heading",
      "Chemistry"
    ],
    [
      "openalex",
      "2105|TiO2 Photocatalysis and Solar Cells"
    ]
  ],
  "openalex": "W7223803882",
  "pdf_url": "https://europepmc.org/articles/PMC13711386?pdf=render",
  "pmcid": "PMC13711386",
  "pmid": "42948568",
  "published": "2026-10-27",
  "publisher": "Royal Society of Chemistry",
  "ris": "https://research.draconitic.com/paper/2cnx9c6zt2b74.ris",
  "sources": [
    {
      "first_seen": "2026-10-31T00:20:33Z",
      "native_id": "MED:42948568",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42948568"
    },
    {
      "first_seen": "2026-10-31T12:22:10Z",
      "native_id": "PMC13711386",
      "source": "pmc",
      "url": "https://doi.org/10.1039/d6ra07369g"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "heading:Chemistry",
      "subfield": "general"
    }
  ],
  "title": "A multifactorial DFT study of acceptor-tailored carbazole-based dyes with potential relevance to indoor DSSCs.",
  "title_text": "A multifactorial DFT study of acceptor-tailored carbazole-based dyes with potential relevance to indoor DSSCs.",
  "type": "peer-reviewed",
  "updated_at": "2026-10-31T12:22:10Z",
  "url": "https://research.draconitic.com/paper/2cnx9c6zt2b74",
  "venue": "RSC advances",
  "versions": []
}