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Design new D-π-A materials for sensitizers for dye-sensitized solar cells: Quantum chemical study

Within this paper, we developed a new series of organic chromophores based on triphenyleamine (TPA) (AL1, AL-2, AL-11 and AL-22) by engineering the structure of the electron donor (D) unit via replacing a phenyle ring or inserting thiophene as a π-linkage. For the sake of scrutinizing the impact of the TPA donating ability and the spacer upon the photovoltaic, absorptional, energetic, and geometrical characteristic of these sensitizers, density functional theory (DFT) and time-dependent DFT (TD-DFT) have been utilized. According to structural characteristics, incorporating the acceptor, π-bridge and TPA does not result in a perfect coplanar conformation in AL-22. We computed EHOMO, ELUMO and bandgap (Eg) energies by performing frequency and ground-state calculations. Next, we performed TD-CAM-B3LYP calculations to compute oscillator strength (f) and the maximum adsorption wavelength (λmax). The absorption bands were extended up to ∼ 647 nm for AL-22. The findings demonstrated that AL-22 is the most promising dye among other dyes.

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Publication Date
Tue Jan 08 2019
Journal Name
Iraqi Journal Of Physics
Polymer electrolytes based PAN for dye-sensitized solar cells

Solar cells has been assembly with electrolytes including I−/I−3 redox duality employ polyacrylonitrile (PAN), ethylene carbonate (EC), propylene carbonate (PC), with double iodide salts of tetrabutylammonium iodide (TBAI) and Lithium iodide (LiI) and iodine (I2) were thoughtful for enhancing the efficiency of the solar cells. The rendering of the solar cells has been examining by alteration the weight ratio of the salts in the electrolyte. The solar cell with electrolyte comprises (60% wt. TBAI/40% wt. LiI (+I2)) display elevated efficiency of 5.189% under 1000 W/m2 light intensity. While the solar cell with electrolyte comprises (60% wt. LiI/40% wt. TBAI (+I2)) display a lower efficiency of 3.189%. The conductivity raises with the

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Publication Date
Wed Jan 25 2023
Journal Name
Molecular Simulation
Engineering promising A-π-D type molecules for efficient organic-based material solar cells

Within this work, to promote the efficiency of organic-based solar cells, a series of novel A-π-D type small molecules were scrutinised. The acceptors which we designed had a moiety of N, N-dimethylaniline as the donor and catechol moiety as the acceptor linked through various conjugated π-linkers. We performed DFT (B3LYP) as well as TD-DFT (CAM-B3LYP) computations using 6-31G (d,p) for scrutinising the impact of various π-linkers upon optoelectronic characteristics, stability, and rate of charge transport. In comparison with the reference molecule, various π-linkers led to a smaller HOMO–LUMO energy gap. Compared to the reference molecule, there was a considerable red shift in the molecules under study (A1–A4). Therefore, based on

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Publication Date
Tue Jun 14 2022
Journal Name
Chemical Papers
Nile red based dye D–π–A as a promising material for solar cell applications

A recently reported Nile red (NR) dye conjugated with benzothiadiazole species paves the way for the development of novel organic-based sensitizers used in solar cells whose structures are susceptible to modifications. Thus, six novel NR structures were derived from two previously developed structures in laboratories. In this study, density functional theory (DFT) calculations and time-dependent DFT (TD-DFT) were used to determine the optoelectronic properties of the NR-derived moieties such as absorption spectra. Various linkers were investigated in an attempt to understand the impact of π-linkers on the optoelectronic properties. According to the findings, the presence of furan species led to the planarity of the molecule and a reduction

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Publication Date
Sat Feb 01 2020
Journal Name
Energy Reports
Study of photoemission and electronic properties of dye-sensitized solar cells

We have investigated the photoemission and electronic properties at the PTCDI molecules interface on TiO2 and ZnO semiconductor by means of charge transition. A simple donor acceptor scenario used to calculate the rate for electron transfer of delocalized electronics in a non-degenerately TiO2 and ZnO electrodes to redox localized acceptors in an electrolytic. The dependent of electronic transition rate on the potential at contact of PTCDI with TiO2 and ZnO semiconductors, it has been discussion using TiO2 and ZnO electrodes in aqueous solutions. The charge transfer rate is determining by the overlapping electronic coupling to the TiO2 and ZnO electrodes, the transition energy, potential and polarity media within the theoretical scenario of

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Publication Date
Mon Jan 01 2018
Journal Name
Aip Conference Proceedings
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Publication Date
Wed Oct 01 2014
Journal Name
International Journal Of Emerging Technology And Advanced Engineering
Natural Yellow3 for Dye Sensitized Solar Cell

Abstract: The natural dye, Curcumin, was extracted from Curcuma longa using as a sensitizer in two types of dye sensitized solar cell (DSSC), and their characteristics were studied. The absorption spectrum of the dye solutions, as well as the wavelength of the maximum absorbance of the dye loaded TiO2 film has been studied. The X-Ray diffraction pattern of TiO2 film made with Doctor-Blading technique shown that the grain size of TiO2 was equal to be 40 nm. The electrical performances in terms of short circuit current, open circuit voltage and power conversion efficiency of cells were investigated.

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Publication Date
Mon Apr 23 2018
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Performance of Strelitzia reginae Flowers Dye as Sensitizer for New Dye-Sensitized Solar Cell Fabrication

        In current study, the dye from flowers petals of Strelitzia reginae used for the first time to prepare natural photosensitizer for DSSC fabrication. Among five different solvents used to extract the natural dye from S. reginae flowers, the ethanol extract of anthocyanin dye revealed higher absorption spectrum of 0.757a.u. at wavelength of 454nm.  A major effect of temperature was studied to increase the extraction yield. The results show that the optimal temperature was 70 °C and there was a sharp decrease of dye concentration from 0.827 at temperature of 70 °C to 0.521 at temperature of 90°C. The extract solution of flowers of S. reginae showed higher co

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Publication Date
Wed Feb 02 2022
Journal Name
Iraqi Journal Of Science
Effect of Solvent type and Annealing Temperature on Efficiency for Eosin -y Dye Sensitized Solar Cells

Dye-sensitized solar cell (DSSC) is one of the photochemical electric cells, which consists of the photoelectrode, the dye, the electrolyte, and the counter electrode. The advantage of DSSC is the low cost of the solar energy conversion into electricity because of inexpensive materials and the relative ease of the fabrication processes. In this study was selected solvent dye resolve to know most efficient in terms of conversion efficiency. A dye solution of water or ethanol and maxing in which eosin – y dissolves behaves like a colloid and explores the effect of sintering temperature of TiO2 films on the efficiency of dye sensitized solar cells. A study conducted on several samples at different temperatures. Exemplary efficiency of the

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Publication Date
Mon Jan 01 2018
Journal Name
Indian Journal Of Pure & Applied Physics
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Publication Date
Thu May 05 2022
Journal Name
Journal Of Taibah University For Science
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