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

Loading next page...
 
/lp/springer_journal/tailoring-of-energy-levels-in-2z-2-cyano-2-2-e-2-2-e-2-p-tolyl-vinyl-BRP3hGgMs2
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

You’re reading a free preview. Subscribe to read the entire article.


DeepDyve is your
personal research library

It’s your single place to instantly
discover and read the research
that matters to you.

Enjoy affordable access to
over 12 million articles from more than
10,000 peer-reviewed journals.

All for just $49/month

Explore the DeepDyve Library

Unlimited reading

Read as many articles as you need. Full articles with original layout, charts and figures. Read online, from anywhere.

Stay up to date

Keep up with your field with Personalized Recommendations and Follow Journals to get automatic updates.

Organize your research

It’s easy to organize your research with our built-in tools.

Your journals are on DeepDyve

Read from thousands of the leading scholarly journals from SpringerNature, Elsevier, Wiley-Blackwell, Oxford University Press and more.

All the latest content is available, no embargo periods.

See the journals in your area

DeepDyve Freelancer

DeepDyve Pro

Price
FREE
$49/month

$360/year
Save searches from Google Scholar, PubMed
Create lists to organize your research
Export lists, citations
Read DeepDyve articles
Abstract access only
Unlimited access to over
18 million full-text articles
Print
20 pages/month
PDF Discount
20% off