Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO2(101) surface: first principles approach

Roy, Juganta K.; Kar, Supratik; Leszczynski, Jerzy

doi:10.1038/s41598-018-29368-9

Title: Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO₂(101) surface: first principles approach

Journal Article · 20 July 2018 · Scientific Reports

DOI: https://doi.org/10.1038/s41598-018-29368-9 · OSTI ID:1499971

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Jackson State Univ., Jackson, MS (United States). Interdisciplinary Center for Nanotoxicity. Dept. of Chemistry, Physics and Atmospheric Sciences; OSTI
Jackson State Univ., Jackson, MS (United States). Interdisciplinary Center for Nanotoxicity. Dept. of Chemistry, Physics and Atmospheric Sciences

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.

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Research Organization:: Jackson State Univ., Jackson, MS (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF) (United States)

Grant/Contract Number:: SC0018322

OSTI ID:: 1499971

Journal Information:: Scientific Reports, Journal Name: Scientific Reports Vol. 8; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Acceptor tuning effect on TPA-based organic efficient sensitizers for optoelectronic applications—quantum chemical investigation Arunkumar, Ammasi; Shanavas, Shajahan; Acevedo, Roberto Structural Chemistry, Vol. 31, Issue 3 https://doi.org/10.1007/s11224-019-01484-w	journal	January 2020

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