A multifactorial DFT study of acceptor-tailored carbazole-based dyes with potential relevance to indoor DSSCs.
7 affiliations
- 1Materials Science and Engineering, School for Engineering of Matter, Transport and Energy, Ira A. Fulton Schools of Engineering, Arizona State University Tempe Arizona 85287 USA [email protected].
- 2Department of Chemistry, Division of Science and Technology, University of Education Lahore D. G. Khan Campus Dera Ghazi Khan 32200 Pakistan [email protected].
- 3School of Molecular Sciences, Biodesign Center for Sustainable Macromolecular Materials and Manufacturing (SM3), Arizona State University Tempe 85287 Arizona USA [email protected].
- 4Department of Chemistry, Ghazi University Dera Ghazi Khan 32200 Pakistan [email protected].
- 5Institute of Chemical Sciences, Bahauddin Zakariya University Multan 60800 Pakistan [email protected].
- 6Department of Chemistry, COMSATS University Abbottabad Campus Abbottabad 22060 Pakistan [email protected].
- 7Department of Chemistry, Faculty of Science, King Khalid University P.O. Box 960 Abha 61421 Saudi Arabia [email protected].
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.
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BibTeX
@article{saeed2026multifactorial,
title = {{A multifactorial DFT study of acceptor-tailored carbazole-based dyes with potential relevance to indoor DSSCs.}},
author = {Javeria Saeed and Riaz Hussain and Muhammad Durair Sajjad Haider and Maqbool Ahmad and Ajaz Hussain and Khurshid Ayub and Saleh S Alarfaji},
journal = {RSC advances},
year = {2026},
month = oct,
doi = {10.1039/d6ra07369g},
url = {https://europepmc.org/article/MED/42948568},
note = {CC BY-NC},
}
RIS
TY - JOUR
TI - A multifactorial DFT study of acceptor-tailored carbazole-based dyes with potential relevance to indoor DSSCs.
AU - Javeria Saeed
AU - Riaz Hussain
AU - Muhammad Durair Sajjad Haider
AU - Maqbool Ahmad
AU - Ajaz Hussain
AU - Khurshid Ayub
AU - Saleh S Alarfaji
PY - 2026
DA - 2026/10/27
JO - RSC advances
DO - 10.1039/d6ra07369g
UR - https://europepmc.org/article/MED/42948568
AB - 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.
SN - 2046-2069
ER -