Tailoring of energy levels in (2Z)-2-cyano-2-[2-[(E)-2-[2-[(E)-2-(p-tolyl)vinyl]thieno[3,2-b]thiophen-5-yl]vinyl]pyran-4-ylidene]acetic acid derivatives via conjugate bridge and fluorination of acceptor units for effective D–π–A dye-sensitized solar cells: DFT–TDDFT approach

Tailoring of energy levels in... Density functional theory (DFT) was employed to investigate the role of fused thiophene and bridged thiophene π-linkers as well as acceptor unit fluorination in modifying the properties of dye sensitizers for dye-sensitized solar cells (DSSCs). A series of novel (2Z)-2-cyano-2-[2-[(E)-2-[2-[(E)-2-(p-tolyl)vinyl]thieno[3,2-b]thiophen-5-yl]vinyl]pyran-4-ylidene]acetic acid derivatives were simulated using DFT and time-dependent density functional theory to calculate their electronic and optical properties, population analysis, global reactivity index and light harvesting efficiency. The results showed that dyes with bridged thiophene π-linker have narrower energy bandgap (E g) and longer absorption wavelength (λ max) than those with fused thiophene π-linker. Also, fluorination of the acceptor unit of the dyes enhanced the electron accepting ability of 2-cyano-2-pyran-4-ylidene-acetic acid by lowering the lowest unoccupied molecular orbital (LUMO) energy, which leads to lower E g, lower chemical hardness (η), and longer wavelength. Therefore, incorporation of fluorine atoms at the acceptor unit makes the conduction-band potential more favorable, leading to effective charge separation and charge transfer between donor and acceptor. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

Tailoring of energy levels in (2Z)-2-cyano-2-[2-[(E)-2-[2-[(E)-2-(p-tolyl)vinyl]thieno[3,2-b]thiophen-5-yl]vinyl]pyran-4-ylidene]acetic acid derivatives via conjugate bridge and fluorination of acceptor units for effective D–π–A dye-sensitized solar cells: DFT–TDDFT approach

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Publisher
Springer Netherlands
Copyright
Copyright © 2016 by Springer Science+Business Media Dordrecht
Subject
Chemistry; Catalysis; Physical Chemistry; Inorganic Chemistry
ISSN
0922-6168
eISSN
1568-5675
D.O.I.
10.1007/s11164-016-2735-0
Publisher site
See Article on Publisher Site

Abstract

Density functional theory (DFT) was employed to investigate the role of fused thiophene and bridged thiophene π-linkers as well as acceptor unit fluorination in modifying the properties of dye sensitizers for dye-sensitized solar cells (DSSCs). A series of novel (2Z)-2-cyano-2-[2-[(E)-2-[2-[(E)-2-(p-tolyl)vinyl]thieno[3,2-b]thiophen-5-yl]vinyl]pyran-4-ylidene]acetic acid derivatives were simulated using DFT and time-dependent density functional theory to calculate their electronic and optical properties, population analysis, global reactivity index and light harvesting efficiency. The results showed that dyes with bridged thiophene π-linker have narrower energy bandgap (E g) and longer absorption wavelength (λ max) than those with fused thiophene π-linker. Also, fluorination of the acceptor unit of the dyes enhanced the electron accepting ability of 2-cyano-2-pyran-4-ylidene-acetic acid by lowering the lowest unoccupied molecular orbital (LUMO) energy, which leads to lower E g, lower chemical hardness (η), and longer wavelength. Therefore, incorporation of fluorine atoms at the acceptor unit makes the conduction-band potential more favorable, leading to effective charge separation and charge transfer between donor and acceptor.

Journal

Research on Chemical IntermediatesSpringer Journals

Published: Sep 29, 2016

References

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