Effects of electron acceptor groups on triphenylamine-based dyes for dye-sensitized solar cells: Theoretical investigation

Slimi, Ahmed; Hachi, Mohamed; Fitri, Asmae; Benjelloun, Adil Touimi; Elkhattabi, Souad; Benzakour, M.; Mcharfi, Mohammed; Khenfouch, Mohammed; Zorkani, Izeddine; Bouachrine, Mohammed

doi:10.1016/j.jphotochem.2020.112572

Cited by 51 publications

(43 citation statements)

References 68 publications

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“…As the PCE of the DSSCs is affected by the adsorption ability of the sensitizers on the TiO 2 surface, the adsorption energies of the dyes with different substituents on TiO 2 surface were calculated. (TiO 2 ) 8 surface cluster is selected for the adsorption calculations 32 . Figure 5 shows the optimized structures of the TPAP‐TBT1@TiO 2 , TPAP‐TBT2@TiO 2 , and TPAP‐TBT3@TiO 2 .…”

Section: Resultsmentioning

confidence: 99%

Tuning optical properties of triphenylamine‐pyrrole by alkyl‐substituted thiobarbituric acid for dye‐sensitized solar cell

Ibrahim

El‐Shafai

El‐Mehasseb

et al. 2021

Intl J of Energy Research

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Nonfullerene acceptors (NFAs) have been recently explored to tune the organic dye-sensitized solar cells. We designed three alkyl derivatives of NFAs from thiobarbituric acid (TBT1) decorated the triphenylamine featuring pyrrole unit (TPAP) to yield TPAP-TBT1, TPAP-TBT2, and TPAP-TBT3 for the potential activity in solar cell applications. Density functional theory (DFT) calculations using B3LYP level of theory and b3lyp/6-311g(d) basis set was used for the structures optimization. The TD-DFT calculations were performed for the structures orbitals (HOMO and LUMO) calculations. The electronic structures of TPAP-TBT2 derivative show the transethyl group on the structure, which facilitates the binding (−15.6 kcal/mol) to the semiconductor surface (TiO 2 ) rather than the steric-hindered N-benzyl derivative (−13.1 kcal/ mol). TBT alkyl substituents facilitate the intramolecular charge transfer within the dyes and improved the D-π-A electron mobility and the solar cell efficiency. The N-ethyl and N-benzyl derivatives showed better performance with respect to the calculated ΔG inject (−1.27) and (−1.22) and V OC values (1.45) and (1.40), respectively.

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Section: Resultsmentioning

confidence: 99%

Tuning optical properties of triphenylamine‐pyrrole by alkyl‐substituted thiobarbituric acid for dye‐sensitized solar cell

Ibrahim

El‐Shafai

El‐Mehasseb

et al. 2021

Intl J of Energy Research

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“…Unlike the second mode of adsorption (the most favorable between neutrals), lawsone presented a complex more stable than 3-thiophenyl-lawsone. The value of E ads obtained for complexes (−17.79 to −97.39 kcal/mol) indicates in all cases a strong enough interactions that allow one to suggest that these dyes are chemisorbed on the surface of TiO 2 [ 57 , 59 ].…”

Section: Resultsmentioning

confidence: 99%

“…To evaluate the anchoring of the studied dyes on the TiO 2 surface quantitatively, we calculated the adsorption energies (E ads ) for the complexes as follows [ 57 , 58 ]:

where

correspond to the energy of complex,

to the energy of the isolated dye, and

to the energy of isolated (TiO 2 ) 9 cluster. Table 6 presents the values of E ads for each complex, as well as their HOMO, LUMO, and gap energies (E gap ).…”

Section: Resultsmentioning

confidence: 99%

An Experimental and Theoretical Study of Dye Properties of Thiophenyl Derivatives of 2-Hydroxy-1,4-naphthoquinone (Lawsone)

et al. 2021

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A prospective study of the dye properties of non-toxic lawsone thiophenyl derivatives, obtained using a green synthetic methodology allowed for the description of their bathochromic shifts in comparison to those of lawsone, a well-known natural pigment used as a colorant that recently also has aroused interest in dye-sensitized solar cells (DSSC). These compounds exhibited colors close to red, with absorption bands in visible and UV wavelength range. The colorimetric study showed that these compounds exhibited a darker color than that of lawsone within a range of colors depending on the substituent in the phenyl ring. Computational calculations employing Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT), showed that the derivatives have lower excitation energies than lawsone, while the alignment of their frontier orbitals regarding the conduction bands of TiO2 and ZnO and the redox potential of the electrolyte I−/I3− suggests that they could be employed as sensitizers. The study of the interactions of the lawsone and a derivative with a TiO2 surface model by different anchoring modes, showed that the adsorption is thermodynamically favored. Natural bond orbital (NBO) analysis indicates a two-center bonding (BD) O-Ti as the main interaction of the dyes with TiO2.

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“…Thus, this design let to be transferring the electrons easily in the device. In order for all molecular electronic technology devices to work efficiently, the electron transfer in organic semiconductor dye between the electron donor (donor) and electron acceptor (acceptor) parts must take place effectively [19][20][21][22]. Donor-Acceptor type organic semiconductor materials (small molecules) are of great interest, especially since they are systems in which energy and electron transfer can be controlled [16,[23][24][25].…”

Section: Introductionmentioning

confidence: 99%

Dye-Sensitized Solar Cell (DSSC) Applications based on Cyano Functional Small Molecules Dyes

Can¹,

Kemal²,

Ender³

2021

Int J Opt Photonic Eng

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This work focused on synthesizing of the electro active two small molecules ((2E)-2- acrylic acid (MC-28)) consisting of planar molecule part with different absorptions-emissions energy levels and applications of these small molecules in DSSC device to understand their performance. The optical properties of MC-20 and MC-28 were determined by UV-Vis absorption and fluorescence measurements, and electrochemical properties were illuminated by cyclic voltammetry (CV). The 1 H-NMR spectroscopy is used to characterize the molecular structure of the synthesized materials. The obtained electrochemical and optical data were used to calculate Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital (HOMO-LUMO) band gaps. As a result, these synthesized molecules have been used in Dye sensitized solar cells (DSSCs). The performance of these materials was analyzed by calculating the efficiency of the DSSC device. Obviously, it can be said that linking different donor atom S to the molecule has a little positive effect on photovoltaic efficiency.

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Effects of electron acceptor groups on triphenylamine-based dyes for dye-sensitized solar cells: Theoretical investigation

Cited by 51 publications

References 68 publications

Tuning optical properties of triphenylamine‐pyrrole by alkyl‐substituted thiobarbituric acid for dye‐sensitized solar cell

Tuning optical properties of triphenylamine‐pyrrole by alkyl‐substituted thiobarbituric acid for dye‐sensitized solar cell

An Experimental and Theoretical Study of Dye Properties of Thiophenyl Derivatives of 2-Hydroxy-1,4-naphthoquinone (Lawsone)

Dye-Sensitized Solar Cell (DSSC) Applications based on Cyano Functional Small Molecules Dyes

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