Jump to main content
US EPA
United States Environmental Protection Agency
Search
Search
Main menu
Environmental Topics
Laws & Regulations
About EPA
Health & Environmental Research Online (HERO)
Contact Us
Print
Feedback
Export to File
Search:
This record has one attached file:
Add More Files
Attach File(s):
Display Name for File*:
Save
Citation
Tags
HERO ID
7498654
Reference Type
Journal Article
Title
Theoretical investigation on π-spacer effect of the D-π-A organic dyes for dye-sensitized solar cell applications: a DFT and TD-BHandH study
Author(s)
El Mzioui, S; Bouzzine, SM; Sidir, İ; Bouachrine, M; Bennani, MN; Bourass, M; Hamidi, M
Year
2019
Is Peer Reviewed?
Yes
Journal
Journal of Molecular Modeling
ISSN:
1610-2940
EISSN:
0948-5023
Volume
25
Issue
4
Page Numbers
92
Language
English
PMID
30852666
DOI
10.1007/s00894-019-3963-1
Web of Science Id
WOS:000460648600003
Abstract
In this paper, we present a series of sensitizers to shed light on the influence of π-spacers on the performance of dye-sensitized solar cells. We have accurately calculated key properties in energy conversion, including sunlight absorption, electron injection, electron/hole reorganization energy, ionization potential (IP) and electronic affinity (EA). We chose a series of donor-π-acceptor dyes based on methyl-indole-carbazole as the electron donor group and cyano-acrylic acid as an acceptor with various π-conjugated systems. The results obtained show that, with incorporation of the thieno(3,4-b)pyrazine in the two π-spacer parts, D4 may be the best candidate among the dyes studied, due to its many advantages such as low gap energy, red-shift absorption spectra, large ΔGInj, low hole/electron reorganization energies, low IP and high EA, which indicate its better optoelectronic properties, which present more balanced transport rates and provide good injection ability. Graphical abstract Absorption spectra in gaz phase, obtained by CAM-B3LYP/6-31G(d,p) with solar spectrum.
Home
Learn about HERO
Using HERO
Search HERO
Projects in HERO
Risk Assessment
Transparency & Integrity