Molecular modeling of the photovoltaic properties of amino naphthalene and N-alkylated-isoquinoline dye

Agwamba, Ernest C.; Louis, Hitler; Unimuke, Tomsmith O.; Ameuru, Umar Salami; Mathias, Gideon E.; Chukwu, Udochukwu G.; Obojor-Ogar, Lehiowo; Undiandeye, Uzitem J.; Eno, Ededet A.

doi:10.1016/j.jics.2022.100739

Cited by 12 publications

(6 citation statements)

References 30 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…To distinguish the chemical stability under redox reaction, the chemical hardness (η) is calculated with equation 1 [35,36]

\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr \eta =(IP- EA)/2\ \hfill\cr}}

…”

Section: Resultsmentioning

confidence: 99%

“…The MEP is an extremely useful expositor for the pictorial understanding of electron cloud distribution pattern, relative polarity (dipole moment), H-bonding interaction, [33,34] and potential electrophilic-nucleophilic sites. [35][36][37][38] The ESP map represents the charges of a molecule in three dimensions. To predict the negative and positive regions of the compound, i. e., the electrophilic and nucleophilic attacking sites of the molecule, [39] it becomes necessary to analyze the molecular interactions of any compound.…”

Section: Molecular Electrostatic Potentials (Meps)mentioning

confidence: 99%

“…To distinguish the chemical stability under redox reaction, the chemical hardness (η) is calculated with equation (1). [35,36] h ¼ ðIPÀ EAÞ=2…”

Section: Chemical Parametersmentioning

confidence: 99%

See 2 more Smart Citations

Synthesis, Characteritation, Optoelectronic Properties and DFT Studies of Novel 4,5‐Diarylpyrazole‐1‐Carboxylates

Kumar,

Bains,

Langyan

et al. 2024

ChemistrySelect

View full text Add to dashboard Cite

In the present work, a well organised pathway for the eco‐friendly synthesis of a series of 4,5‐diarylpyrazole‐1‐carboxylates has been reported. The resulted compounds were characterized by different spectroscopic techniques (IR, 1H‐NMR & 13C‐NMR and HRMS). To shed light on various properties of interests, density functional theory (DFT) was utilized to optimize the ground state geometry of synthesized pyrazoles. Time dependent density functional theory (TDDFT) was used to investigate the impact of various functionals on the absorption wavelength i.e., B3LYP, M062X, BHandHLYP, B3P86, CAM‐B3LYP, and PBE0. Among all these functional, CAM‐B3LYP and BHandHLYP were in good consent with the experimental results. With an aim to enhance the optoelectronic properties, 10 new derivatives were designed by varying the various substituents on the aryl ring. Among all these synthesized pyrazole molecule, Methyl 4‐(4‐Methoxyphenyl)‐5‐(3‐nitrophenyl)‐1H‐pyrazole‐1‐carboxylate 3a and Methyl 4‐(4‐Methoxyphenyl)‐5‐(4‐nitrophenyl)‐1H‐pyrazole‐1‐carboxylate 3b exhibited better optoelectronic properties with HOMO‐LUMO gap of 3.38 eV. To the best of our knowledge, the studies of photophysical properties of these 1,4,5‐trisubstituted pyrazoles for optoelectronic uses has been reported first time by our research group.

show abstract

“…To distinguish the chemical stability under redox reaction, the chemical hardness (η) is calculated with equation 1 [35,36]

\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr \eta =(IP- EA)/2\ \hfill\cr}}

…”

Section: Resultsmentioning

confidence: 99%

Section: Molecular Electrostatic Potentials (Meps)mentioning

confidence: 99%

See 1 more Smart Citation

Synthesis, Characteritation, Optoelectronic Properties and DFT Studies of Novel 4,5‐Diarylpyrazole‐1‐Carboxylates

Kumar,

Bains,

Langyan

et al. 2024

ChemistrySelect

View full text Add to dashboard Cite

show abstract

“…All the examined molecular structures were first drawn using ChemDraw 7.0. [ 25 ] Based on these drawings, the dyes were designed in Gauss View 5.1.8 software, [ 26 ] the same software by which the findings generated after quantum chemical calculations from the Gaussian 09 packages [ 27 ] were visualized. After a detailed analysis of the E g value of the parent dye R through the DFT, the B3LYP/6‐31G**, [ 28 ] was adopted to determine the geometrical structures and electronic characteristics of the proposed compounds.…”

Section: Theoretical Backgroundmentioning

confidence: 99%

Design of a D–Di–π–A Architecture with Different Auxiliary Donors for Dye‐Sensitized Solar Cells: Density Functional Theory/Time‐Dependent‐Density Functional Theory Study of the Effect of Secondary Donors

Azaid

Kacimi

Alaqarbeh³

et al. 2023

Advcd Theory and Sims

View full text Add to dashboard Cite

In this work, five novel D–Di–π–A molecules based on ethoxy donor moiety are designed from the reference molecule R to optimize the photovoltaic performance of dye‐sensitized solar cell (DSSC) systems. The geometrical, electronic, optical, and photovoltaic characteristics of the D1–D5 compounds are analyzed. D1–D5 show band gaps (Egap) in the range of 2.13–2.25 eV with the maximum absorption wavelength (λabs) in 427–451 nm. Charge transport characteristics are examined by employing frontier molecular orbitals and density of states. The transition density matrix is employed to predict the characteristics of the electronic excitation mechanisms and the localization of the electronic holes betwixt the donor and acceptor moieties. The data obtained indicate that adding the various auxiliary donors to dye (R) facilitate its electron injection and improve the impact of intramolecular charge‐transfer (ICT), which lead to a red‐shifted absorption. The open‐circuit voltage (Voc) data obtained from theoretical computations vary from 1.26 to 1.30 eV, while the data for the light harvesting efficiency range from 0.97 to 1.00. Indeed, this study may help chemists to synthesize efficient dyes for DSSC.

show abstract

“…To increase the Short Circuit current density (J SC ), Open-circuit voltage (V OC ), and binding energy (E b ) factors of dye, the DSSC performance of dyes depends on LHE, Electron injection (ΔG inject ), Electron degeneration (ΔG reg ), and Oxidation potential energy (E dye * OX ). This factor can be described as the, [45,46]…”

Section: Photovoltaic Propertiesmentioning

confidence: 99%

Study of Geometrical, Electronic Structure, Spectral, and NLO Properties of Phenyl‐Based Azo Dyes of Dye Sensitizer for Solar Cells: A Theoretical Study

Dhivya,

Karthika,

Jothibasker

et al. 2023

Cryst. Res. Technol.

View full text Add to dashboard Cite

The molecular geometry, electronic structure, and absorption spectra of some important phenyl derivatives are investigated by using DFT and TD‐DFT with B3LYP and CAM‐B3LYP functional. The highest HOMO–LUMO energy gap, Non‐linear optical properties of dipole moment, polarizability, and hyperpolarizability are calculated. In both methods hyperpolarizability PDP values (16.77 × 10−30 and 16.59 × 10−30 esu) are higher than PDNA, PDN, and MPAN dye. The Molecular electrostatic potential shows that PDNA dye has more electronegative potential. Comparing all the dyes, PDP dye shows a higher light harvesting efficiency in the UV–vis region. The vibrational frequencies are assigned based on the potential energy distribution (PED) using the VEDA‐4 program.

show abstract

Molecular modeling of the photovoltaic properties of amino naphthalene and N-alkylated-isoquinoline dye

Cited by 12 publications

References 30 publications

Synthesis, Characteritation, Optoelectronic Properties and DFT Studies of Novel 4,5‐Diarylpyrazole‐1‐Carboxylates

Synthesis, Characteritation, Optoelectronic Properties and DFT Studies of Novel 4,5‐Diarylpyrazole‐1‐Carboxylates

Design of a D–Di–π–A Architecture with Different Auxiliary Donors for Dye‐Sensitized Solar Cells: Density Functional Theory/Time‐Dependent‐Density Functional Theory Study of the Effect of Secondary Donors

Study of Geometrical, Electronic Structure, Spectral, and NLO Properties of Phenyl‐Based Azo Dyes of Dye Sensitizer for Solar Cells: A Theoretical Study

Contact Info

Product

Resources

About