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Title: Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO 2(101) surface: first principles approach

Seven ‘lead’ dye-sensitizers from Tetrahydroquinoline (THQ) family were proposed and designed based on the structural attributes via quantitative-structure property relationship (QSPR) modeling. They were screened rationally through different computational approaches to explore their potential applications as photosensitizers for dye-sensitized solar cells (DSSCs). Compelling photophysical properties such as electron injection driving force, electron injection time, and dye regeneration were studied for the isolated dyes under the DFT and TD-DFT frameworks. Index of spatial extent (S, D, and Δq), the strength of charge transfer and separation along with the charge transfer process is explored. First principle approach including van der Waals density functional calculation of dye@TiO 2 interface indicates that all of the designed dyes have optimal interfacial behavior. Bader charge analysis, partial density of state (PDOS), charge density and electrostatic potential difference calculation confirms that THQ7 and THQ9 are the most efficient dye-sensitizers. The other five designed dyes also possess the required properties to emerge as effective dye-sensitizers potentially better than those already utilized.
Authors:
ORCiD logo [1] ; ORCiD logo [1] ; ORCiD logo [1]
  1. Jackson State Univ., Jackson, MS (United States). Interdisciplinary Center for Nanotoxicity. Dept. of Chemistry, Physics and Atmospheric Sciences
Publication Date:
Grant/Contract Number:
SC0018322; OCI-1053575; DMR110088; DMR110013P
Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 8; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Research Org:
Jackson State Univ., Jackson, MS (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 14 SOLAR ENERGY; theoretical chemistry; theory and computation
OSTI Identifier:
1499971

Roy, Juganta K., Kar, Supratik, and Leszczynski, Jerzy. Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO2(101) surface: first principles approach. United States: N. p., Web. doi:10.1038/s41598-018-29368-9.
Roy, Juganta K., Kar, Supratik, & Leszczynski, Jerzy. Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO2(101) surface: first principles approach. United States. doi:10.1038/s41598-018-29368-9.
Roy, Juganta K., Kar, Supratik, and Leszczynski, Jerzy. 2018. "Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO2(101) surface: first principles approach". United States. doi:10.1038/s41598-018-29368-9. https://www.osti.gov/servlets/purl/1499971.
@article{osti_1499971,
title = {Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO2(101) surface: first principles approach},
author = {Roy, Juganta K. and Kar, Supratik and Leszczynski, Jerzy},
abstractNote = {Seven ‘lead’ dye-sensitizers from Tetrahydroquinoline (THQ) family were proposed and designed based on the structural attributes via quantitative-structure property relationship (QSPR) modeling. They were screened rationally through different computational approaches to explore their potential applications as photosensitizers for dye-sensitized solar cells (DSSCs). Compelling photophysical properties such as electron injection driving force, electron injection time, and dye regeneration were studied for the isolated dyes under the DFT and TD-DFT frameworks. Index of spatial extent (S, D, and Δq), the strength of charge transfer and separation along with the charge transfer process is explored. First principle approach including van der Waals density functional calculation of dye@TiO2 interface indicates that all of the designed dyes have optimal interfacial behavior. Bader charge analysis, partial density of state (PDOS), charge density and electrostatic potential difference calculation confirms that THQ7 and THQ9 are the most efficient dye-sensitizers. The other five designed dyes also possess the required properties to emerge as effective dye-sensitizers potentially better than those already utilized.},
doi = {10.1038/s41598-018-29368-9},
journal = {Scientific Reports},
number = ,
volume = 8,
place = {United States},
year = {2018},
month = {7}
}

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