Quantum chemical investigations study of the effect of electron donor units on the structural, electronic and optoelectronic properties of diarylthienopyrazine analogs

Aicha, Youssef Ait; Bouzzine, Si Mohamed; Fahim, Zakaria Mohyi Eddine; Zair, Touriya; Bouachrine, Mohammed; Hamidi, Mohamed

doi:10.1016/j.comptc.2014.03.008

Cited by 14 publications

(2 citation statements)

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“…As shown in Table 1, the obtained bond lengths (d) for all the molecules ranged from 1.41 to 1.44 Å, these values are almost similar to each other, which shows that there is a good transfer of the intramolecular charge. 50 On the other hand, for the dihedral angles, we found that the value of F1 (the donor group and p-spacer) varies between 170.691 and 179.261, which shows that the studied compounds have a non-coplanar structure, this is probably due to the steric effect of the donor group. Finally, we found that the value of the dihedral angle F2 for all the molecules is almost stable, which means that the different acceptors are perfectly coplanar.…”

Section: Ground State Geometriesmentioning

confidence: 82%

A strategy to enhance V_OC of π-conjugated molecules based on thieno[2,3-b] indole for applications in bulk heterojunction organic solar cells using DFT, TD-DFT, and 3D-QSPR modeling studies

et al. 2023

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Section: Ground State Geometriesmentioning

confidence: 82%

A strategy to enhance V_OC of π-conjugated molecules based on thieno[2,3-b] indole for applications in bulk heterojunction organic solar cells using DFT, TD-DFT, and 3D-QSPR modeling studies

et al. 2023

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“…When we compared the bonds of the oxidized with the neutral forms, we note that the bond lengths of all the molecules however, somewhat shorter after oxidation [18].…”

Section: Polaronic Structuresmentioning

confidence: 98%

New Organic Materials Based on Thiophene for Photovoltaic Device: Theoretical investigation

Bouachrine¹,

Abram²,

Kacimi³

et al. 2018

Turkish Computational and Theoretical Chemistry

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Theoretical study on the geometries, electronic properties and absorption spectra of these five conjugated compounds based on thiophene are studied by Density Functional Theory (DFT) method at B3LYP level with 6-31G (d,p) basis set. The absorption properties were calculated starting at the optimized structures are calculated using TD-B3LYP/6-31G (d,p) method. The HOMO, LUMO, Gap energy, Voc, ionization potentials (IP)/electron affinities (EA) and λmax of these compounds have been calculated and reported in this paper. The objective of this study; is to evidence the relationship between chemical structure of these organic materials and their properties optoelectronic and photovoltaic of ways has conceive thereafter the compounds with effective character for solar cells.

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Heart Engineering of Photovoltaic Devices: Preparation of New Ru Dyes Using Thioindigo and Phenothiazine

Hosseinnezhad,

Nasiri,

Nutalapati

et al. 2024

Applied Organom Chemis

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Phenothiazine and thioindigo were used as substitutes to make new Ru dyes for DSSCs. The thioindigo unit is a notable molecule with strong technical qualities in these photosensitizers. As a result, research was done on the cyano substituent as an electron‐donating group. Both theoretical and experimental methods were used to assess the complexes' optical response. A better photovoltaic response is achieved by the cyano groups' efficient bonding with the semiconductor layer. Additionally, the complexes that were formed contain two different kinds of electron accepter substituents: cyanoacrylic acid and carboxylic acid, with efficiencies of 7.42% and 4.17%, respectively. Additionally, cosensitization was investigated and analyzed utilizing N719 and two generated complexes. DSSCs made with Complex 1 and 2 and N719 have corresponding efficiency percentages of 8.86% and 9.74%.

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Quantum chemical investigations study of the effect of electron donor units on the structural, electronic and optoelectronic properties of diarylthienopyrazine analogs

Cited by 14 publications

References 50 publications

A strategy to enhance V_OC of π-conjugated molecules based on thieno[2,3-b] indole for applications in bulk heterojunction organic solar cells using DFT, TD-DFT, and 3D-QSPR modeling studies

A strategy to enhance V_OC of π-conjugated molecules based on thieno[2,3-b] indole for applications in bulk heterojunction organic solar cells using DFT, TD-DFT, and 3D-QSPR modeling studies

New Organic Materials Based on Thiophene for Photovoltaic Device: Theoretical investigation

Heart Engineering of Photovoltaic Devices: Preparation of New Ru Dyes Using Thioindigo and Phenothiazine

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Quantum chemical investigations study of the effect of electron donor units on the structural, electronic and optoelectronic properties of diarylthienopyrazine analogs

Cited by 14 publications

References 50 publications

A strategy to enhance VOC of π-conjugated molecules based on thieno[2,3-b] indole for applications in bulk heterojunction organic solar cells using DFT, TD-DFT, and 3D-QSPR modeling studies

A strategy to enhance VOC of π-conjugated molecules based on thieno[2,3-b] indole for applications in bulk heterojunction organic solar cells using DFT, TD-DFT, and 3D-QSPR modeling studies

New Organic Materials Based on Thiophene for Photovoltaic Device: Theoretical investigation

Heart Engineering of Photovoltaic Devices: Preparation of New Ru Dyes Using Thioindigo and Phenothiazine

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A strategy to enhance V_OC of π-conjugated molecules based on thieno[2,3-b] indole for applications in bulk heterojunction organic solar cells using DFT, TD-DFT, and 3D-QSPR modeling studies

A strategy to enhance V_OC of π-conjugated molecules based on thieno[2,3-b] indole for applications in bulk heterojunction organic solar cells using DFT, TD-DFT, and 3D-QSPR modeling studies