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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 the analysis of energy level, A4 and A3 were shown to be promising non-fullerene acceptors with the designed donors for applications in solar cells. It is hoped that the current study would provide theoretical insights into the design and amplification of optoelectronic characteristics of suggested frameworks on a grand scale in comparison with the reference molecules.

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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
Tue Nov 01 2022
Journal Name
Optik
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 a

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Publication Date
Sat Oct 01 2022
Journal Name
Inorganic Chemistry Communications
Investigation of performance and efficiency of donor-π-bridge-acceptor based material solar cell

The novel groups of organic chromophores containing triphenylamine (TPA) (ATP-I to ATP-IV) have been constructed by structural modification of electron donors with substitution biphenyl and bipyridine rings inserting a π-linkage. Density functional theory (DFT) and time-dependent type of it (TD-DFT) have been operated to study results of donating ability of TPA and spacer on absorption, geometrical, photovoltaic, and energetic attributes of these sensitizers. Structural attributes have been revealed that incorporation of TPA, acceptor and π bridge include a perfect coplanar conformation in TPA-III. Based on frequency computations and ground-state optimization, bandgap (Eg) energy, ELUMO, EHOMO have been determined. For enlightening maximu

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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
Sun Nov 01 2020
Journal Name
Applied Surface Science
Sol-gel derived ITO-based bi-layer and tri-layer thin film coatings for organic solar cells applications

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Publication Date
Tue Jan 30 2024
Journal Name
Iraqi Journal Of Science
The Effect of Doped TiO2 Layer on the Performance and Stability of PCDTBT: PCBM-based Organic Solar Cells

     Charge extraction layers play a crucial role in developing the performance of the inverted organic solar cells. Using a transparent metal oxide with appropriate work function to the photoactive layer can significantly decrease interface recombination and enhance charge transport mechanism. Therefore, electron selective films that consist of aluminium-doped titanium dioxide (TiO2:Al) with different concentrations of Al (0.4, 0.8, and 1.2)wt %  were prepared using sol-gel technique. The inverted organic solar cells PCPDTBT: PCBM with Al doped TiO2 as electron extraction layer were fabricated. It is well known that Al doping concentration potentially affects the physical characteristics of the TiO2 by control

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Publication Date
Wed Sep 01 2021
Journal Name
Iraqi Journal Of Physics
Effect of π-conjugated molecules on electronics properties of benzene-diamine derivatives

The present work shows a theoretical results that have been used the functional Hybrid of three parameters Lee-Yang-Parr (B3LYP) of the quantum mechanical approach for density functional theory with (Spanish Initiative for Electronic Simulations with Thousands of Atoms) SIESTA code. All calculations were carried out employing the used method at the Gaussian 09 package of programs. It was reported the main point for research on dominance of the bandgap of elongated pi-conjugated molecules by using different chemical groups replacing hydrogen atom in the most molecules that used in this work. The side groups creates another factor that controls the value of the band gap. The dihedral angle between the two pheny

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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
Wed Feb 01 2023
Journal Name
Baghdad Science Journal
Efficient Approach for Solving (2+1) D- Differential Equations

     In this article, a new efficient approach is presented to solve a type of partial differential equations, such (2+1)-dimensional differential equations non-linear, and nonhomogeneous. The procedure of the new approach is suggested to solve important types of differential equations and get accurate analytic solutions i.e., exact solutions. The effectiveness of the suggested approach based on its properties compared with other approaches has been used to solve this type of differential equations such as the Adomain decomposition method, homotopy perturbation method, homotopy analysis method, and variation iteration method. The advantage of the present method has been illustrated by some examples.

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Publication Date
Sun Sep 06 2015
Journal Name
Baghdad Science Journal
A theoretical Design of a cover for lowering the solar cells temperature and enhance their performance

In this research, main types of optical coatings are presented which are used as covers for solar cells, these coatings are reflect the infrared (heat) from the solar cell to increase the efficiency of the cell (because the cell’s efficiency is inversely proportional to the heat), then the theoretical and mathematical description of these optical coatings are presented, and an optical design is designed to meet this objective, its optical transmittance was calculated using (MATLAB R2008a) and (Open Filters 1.0.2) programs

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