Tuning the electronic, photophysical and charge transfer properties of small D-A molecules based on Thienopyrazine-terthienyls by changing the donor fragment: A DFT study

Youssef Ait Aicha, Si Mohamed Bouzzine, Touriya Zair, Mohammed Bouachrine, Mohamed Hamidi, Guillermo Salgado-Morán, R. Ramirez Tagle, Luis H. Mendoza-Huizar

Resultado de la investigación: Article

Resumen

Four acceptor-donor organic conjugated molecules based on thieno[3,4-b]pyrazine-terthienyls were analyzed in order to explore the effect of the donor substituent on their molecular structures, electronic and optical properties. Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD/DFT) calculations were carried out employing the B3LYP hybrid functional in combination with the 6-31G(d,p) basis set. The results suggests that the addition of electron-donating substituents to the conjugated molecules can diminish their energy gap value, which is beneficial to the photon harvesting. The lowest-lying absorption spectra of compounds substituted with electron donor groups exhibited a red-shift and a high oscillation factor compared with the unsubstituted molecule. Additionally, the ionization potential (IP), electron affinity (EA), reorganization energy (λ) and open-circuit voltage (Voc) of the molecules were evaluated. According to these values, the molecules show good photovoltaic properties, and efficient charge transfer for hole and electron and balanced charges.

Idioma originalEnglish
Páginas (desde-hasta)3637-3646
Número de páginas10
PublicaciónJournal of the Chilean Chemical Society
Volumen62
N.º3
DOI
EstadoPublished - 2017

Huella dactilar

Density functional theory
Charge transfer
Tuning
Molecules
Electrons
Electron affinity
Ionization potential
Open circuit voltage
Electronic properties
Molecular structure
Absorption spectra
Energy gap
Photons
Optical properties

ASJC Scopus subject areas

  • Chemistry(all)

Citar esto

Aicha, Youssef Ait ; Bouzzine, Si Mohamed ; Zair, Touriya ; Bouachrine, Mohammed ; Hamidi, Mohamed ; Salgado-Morán, Guillermo ; Tagle, R. Ramirez ; Mendoza-Huizar, Luis H. / Tuning the electronic, photophysical and charge transfer properties of small D-A molecules based on Thienopyrazine-terthienyls by changing the donor fragment : A DFT study. En: Journal of the Chilean Chemical Society. 2017 ; Vol. 62, N.º 3. pp. 3637-3646.
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abstract = "Four acceptor-donor organic conjugated molecules based on thieno[3,4-b]pyrazine-terthienyls were analyzed in order to explore the effect of the donor substituent on their molecular structures, electronic and optical properties. Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD/DFT) calculations were carried out employing the B3LYP hybrid functional in combination with the 6-31G(d,p) basis set. The results suggests that the addition of electron-donating substituents to the conjugated molecules can diminish their energy gap value, which is beneficial to the photon harvesting. The lowest-lying absorption spectra of compounds substituted with electron donor groups exhibited a red-shift and a high oscillation factor compared with the unsubstituted molecule. Additionally, the ionization potential (IP), electron affinity (EA), reorganization energy (λ) and open-circuit voltage (Voc) of the molecules were evaluated. According to these values, the molecules show good photovoltaic properties, and efficient charge transfer for hole and electron and balanced charges.",
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Tuning the electronic, photophysical and charge transfer properties of small D-A molecules based on Thienopyrazine-terthienyls by changing the donor fragment : A DFT study. / Aicha, Youssef Ait; Bouzzine, Si Mohamed; Zair, Touriya; Bouachrine, Mohammed; Hamidi, Mohamed; Salgado-Morán, Guillermo; Tagle, R. Ramirez; Mendoza-Huizar, Luis H.

En: Journal of the Chilean Chemical Society, Vol. 62, N.º 3, 2017, p. 3637-3646.

Resultado de la investigación: Article

TY - JOUR

T1 - Tuning the electronic, photophysical and charge transfer properties of small D-A molecules based on Thienopyrazine-terthienyls by changing the donor fragment

T2 - A DFT study

AU - Aicha, Youssef Ait

AU - Bouzzine, Si Mohamed

AU - Zair, Touriya

AU - Bouachrine, Mohammed

AU - Hamidi, Mohamed

AU - Salgado-Morán, Guillermo

AU - Tagle, R. Ramirez

AU - Mendoza-Huizar, Luis H.

PY - 2017

Y1 - 2017

N2 - Four acceptor-donor organic conjugated molecules based on thieno[3,4-b]pyrazine-terthienyls were analyzed in order to explore the effect of the donor substituent on their molecular structures, electronic and optical properties. Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD/DFT) calculations were carried out employing the B3LYP hybrid functional in combination with the 6-31G(d,p) basis set. The results suggests that the addition of electron-donating substituents to the conjugated molecules can diminish their energy gap value, which is beneficial to the photon harvesting. The lowest-lying absorption spectra of compounds substituted with electron donor groups exhibited a red-shift and a high oscillation factor compared with the unsubstituted molecule. Additionally, the ionization potential (IP), electron affinity (EA), reorganization energy (λ) and open-circuit voltage (Voc) of the molecules were evaluated. According to these values, the molecules show good photovoltaic properties, and efficient charge transfer for hole and electron and balanced charges.

AB - Four acceptor-donor organic conjugated molecules based on thieno[3,4-b]pyrazine-terthienyls were analyzed in order to explore the effect of the donor substituent on their molecular structures, electronic and optical properties. Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD/DFT) calculations were carried out employing the B3LYP hybrid functional in combination with the 6-31G(d,p) basis set. The results suggests that the addition of electron-donating substituents to the conjugated molecules can diminish their energy gap value, which is beneficial to the photon harvesting. The lowest-lying absorption spectra of compounds substituted with electron donor groups exhibited a red-shift and a high oscillation factor compared with the unsubstituted molecule. Additionally, the ionization potential (IP), electron affinity (EA), reorganization energy (λ) and open-circuit voltage (Voc) of the molecules were evaluated. According to these values, the molecules show good photovoltaic properties, and efficient charge transfer for hole and electron and balanced charges.

KW - Charge transfer properties

KW - DFT

KW - Donor-acceptor

KW - Thienopyrazine

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