Study of the structural and optoelectronic properties of dye solar cells based on phosphonic acid anchoring by DFT functionals

Fadili, Driss; Bouzzine, Si Mohamed; Hamidi, Mohamed

doi:10.1039/d0nj03971c

Cited by 17 publications

(10 citation statements)

References 64 publications

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“…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%

“…The solvent effect was evaluated based on the polarizable continuum model (PCM) [ 46 ]. Calculations of the dyes attached to a cluster of (TiO 2 ) 9 were carried out following a known methodology [ 58 , 61 ] at DFT B3LYP with basis set 6-311G(d,p) for C, H, S, and O atoms, and LanL2DZ for Ti atoms. No imaginary vibrational frequencies were found at the optimized geometries, indicating that they are the true minima of the potential energy surface.…”

Section: Methodsmentioning

confidence: 99%

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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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“…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%

Section: Methodsmentioning

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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“…All calculations were carried out using the Gaussian 09 program package [ 32 ]. According to our previous study [ 33 , 34 ], in which the efficiency and robustness of various hybrid and meta-hybrid functional, such as B3LYP [ 35 , 36 ] and BHandH [ 37 ], are used in conjunction with their basis-set 6-31G(d,p) for non-metal atoms and LANL2DZ for Ti atoms [ 38 , 39 , 40 ] for simulating the geometrical and electronic properties and absorption spectra. The BHandH [ 37 ] optimizes the ground state geometry without any symmetry constraint, while the functional BHandH (which includes a fraction of 50% HF exchange) is used to record the UV-vis absorption spectra using a Poples large basis-set 6-31G(d,p) for the soft atoms (H, C, N, O, S) and effective core potential LANL2DZ basis set for titanium atoms [ 41 ].…”

Section: Methodsmentioning

confidence: 99%

The Impact of TPA Auxiliary Donor and the π-Linkers on the Performance of Newly Designed Dye-Sensitized Solar Cells: Computational Investigation

et al. 2023

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The efficiency of the newly designed dye-sensitized solar cells (DSSCs) containing triphenylamine, diphenylamine (TPA), phenothiazine, and phenoxazine as donors and triazine, phenyl with D1-D2-π-linker-π-(A)2 architecture has been investigated using density functional theory (DFT) and time-dependent (TD-DFT) methods. These methods were used to investigate the geometrical structures, electronic properties, absorption, photovoltaic properties, and chemical reactivity. Furthermore, the calculated results indicate that different architectures can modify the energy levels of HOMO and LUMO and reduce the energy gap. The absorption undergoes a redshift displacement. This work aims at calculating the structural geometries and the electronic and optical properties of the designed dyes. Furthermore, the dye adsorption characteristics, such as the optoelectronic properties and the adsorption energies in the TiO2 clusters, were calculated with counterpoise correction and discussed.

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“…The B3LYP method employs a 20% Hartree-Fock (HF) exchange that provides preferred results for ground state properties, but it has some limitations when predicting charge transfer excitation energies [50]. This functional can provide a redshift in absorption spectra, but due to poor performance in describing excitation energies, it cannot directly predict the spectrum of absorption for donor/acceptor-based conjugated polymers.…”

Section: Computational Detailsmentioning

confidence: 99%

Designing Thiadiazoloquinoxaline-Based Conjugated Polymers for Efficient Organic Photovoltaics: A DFT/TDDFT Study

Dorlus,

Roy,

Leszczynski

2024

Molecules

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Clean and renewable energy development is becoming frontier research for future energy resources, as renewable energy offers sustainable and environmentally friendly alternatives to non-renewable sources such as fossil fuels. Among various renewable energy sources, tremendous progress has been made in converting solar energy to electric energy by developing efficient organic photovoltaics. Organic photovoltaic materials comprising conjugated polymers (CP) with narrow optical energy gaps are promising candidates for developing sustainable sources due to their potentially lower manufacturing costs. Organic semiconductor materials with a high electron affinity are required for many optoelectronic applications. We have designed a series of organic semiconductors comprised of cyclopentadithiophene as a donor and thiadiazoloquinoxaline (TQ) as an acceptor, varying the π-conjugation and TQ-derivatives. We have employed density functional theory (DFT) and time-dependent DFT (TDDFT) to evaluate the designed CP’s optoelectronic properties, such as optical energy gap, dipole moment, and absorption spectra. Our DFT/TDDFT result shows that the energy gap of CPs is lowered and redshifted in the absorption spectra if there is no insertion of conjugation units such as thiophene and selenophene between donor and acceptor. In addition, selenophene shows relatively better redshift behavior compared to thiophene. Our work also provides rational insight into designing donor/acceptor-based CPs for organic solar cells.

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Study of the structural and optoelectronic properties of dye solar cells based on phosphonic acid anchoring by DFT functionals

Abstract: The choice of the functional and an adequate basis set for reproducing the experimental data of T4-BTDA phosphonic acid-based dye is made by using six functionals and four atomic basis sets.

Cited by 17 publications

References 64 publications

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

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

The Impact of TPA Auxiliary Donor and the π-Linkers on the Performance of Newly Designed Dye-Sensitized Solar Cells: Computational Investigation

Designing Thiadiazoloquinoxaline-Based Conjugated Polymers for Efficient Organic Photovoltaics: A DFT/TDDFT Study

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