Toward Bottom-up Optoelectronic Design of Increasing Fluorination Low Bandgap in <i>PDTPQ<SUB>X</SUB>-types</i> Copolymers for Organic Photovoltaics Devices

Simplice Koudjina; Affi Sopi Thomas; René Sawadogo; Nobel Kouakou N’Guessan; Wilfried Gbèdodé Kanhounnon; Gaston Assongba Kpotin; Guy Yacolé Sylvain Atohoun

doi:doi:10.11648/j.ijctc.20210902.12

Toward Bottom-up Optoelectronic Design of Increasing Fluorination Low Bandgap in PDTPQ_X-types Copolymers for Organic Photovoltaics Devices

Simplice Koudjina, Affi Sopi Thomas, René Sawadogo, Nobel Kouakou N’Guessan, Wilfried Gbèdodé Kanhounnon, Gaston Assongba Kpotin, Guy Yacolé Sylvain Atohoun

Published in International Journal of Computational and Theoretical Chemistry (Volume 9, Issue 2)

Received: 2 August 2021 Accepted: 13 August 2021 Published: 9 September 2021

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Abstract

Organic photovoltaic performance has been investigated about the fluorination effects as one part on the optoelectronic properties. The quantum chemical accuracy of the optoelectronic and structural properties based on D-A (Donor-Acceptor) conjugated copolymers as PDTPQ_X-type (Poly-dithieno-pyrrol-Quinoxaline) has been tediously exposed. The Donor-Acceptor in the copolymers was in our case constitutes to the Donor part in the photovoltaic device, while the Acceptor starting is the PC₆₀BM in the same device, which composed the photovoltaic solar cells. The choice of the Donor part in the copolymers was obtained by their HOMO-LUMO bandgap and UV-visible absorption. The bandgap of the Donor part must be higher than that of the Acceptor part for an untroubled charges transfer from the Donor to the Acceptor according to the photovoltaic principle. The substitution of fluorine atoms (0F, 1F, 2F) on the quinoxaline constituents is an effective way to low the HOMO and LUMO energy levels of the alternating copolymers. This fluorine effect has been explored on the optoelectronic properties such as the HOMO-LUMO band gap E_gap energy, the fill factor FF, the open circuit voltage V_oc, the electron transfer energy ΔE_et, the excitation energy ΔE_ex, the absorption wave length λ and the oscillator strength OS. The equilibrium geometry at the ground state, the electronic structures as the frontier orbital isosurface have been obtained under the caster of the density functional theory (DFT) assist by the time-dependent density functional theory (TD-DFT) with M05 as exchange-correlation functional to come with 6-311G(d,p) basis set. Calculations were performed both in vaccuum and Chlorobenzene (CB) solvent with IEFPCM quantum model. All this has been done with the aim to enhance the energy gap, the V_oc values and the fill factor FF, which exposed the nanomorphology as the topology of the solar cells photoactive layers. The results of this study show that these promote compounds systems as in the fluorination order are excellent candidates to build photovoltaic device in aim to enhance the open-circuit voltage for donor-acceptor heterojunctions used in organic solar cells.

Published in	International Journal of Computational and Theoretical Chemistry (Volume 9, Issue 2)
DOI	10.11648/j.ijctc.20210902.12
Page(s)	32-42
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2021. Published by Science Publishing Group

Keywords

Fluorination, PDTPQ_x-types, Bandgap, UV-VIS Absorption, TD-DFT

References

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APA Style

Simplice Koudjina, Affi Sopi Thomas, René Sawadogo, Nobel Kouakou N’Guessan, Wilfried Gbèdodé Kanhounnon, et al. (2021). Toward Bottom-up Optoelectronic Design of Increasing Fluorination Low Bandgap in PDTPQX-types Copolymers for Organic Photovoltaics Devices. International Journal of Computational and Theoretical Chemistry, 9(2), 32-42. https://doi.org/10.11648/j.ijctc.20210902.12

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Simplice Koudjina; Affi Sopi Thomas; René Sawadogo; Nobel Kouakou N’Guessan; Wilfried Gbèdodé Kanhounnon, et al. Toward Bottom-up Optoelectronic Design of Increasing Fluorination Low Bandgap in PDTPQX-types Copolymers for Organic Photovoltaics Devices. Int. J. Comput. Theor. Chem. 2021, 9(2), 32-42. doi: 10.11648/j.ijctc.20210902.12

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Simplice Koudjina, Affi Sopi Thomas, René Sawadogo, Nobel Kouakou N’Guessan, Wilfried Gbèdodé Kanhounnon, et al. Toward Bottom-up Optoelectronic Design of Increasing Fluorination Low Bandgap in PDTPQX-types Copolymers for Organic Photovoltaics Devices. Int J Comput Theor Chem. 2021;9(2):32-42. doi: 10.11648/j.ijctc.20210902.12

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@article{10.11648/j.ijctc.20210902.12,
  author = {Simplice Koudjina and Affi Sopi Thomas and René Sawadogo and Nobel Kouakou N’Guessan and Wilfried Gbèdodé Kanhounnon and Gaston Assongba Kpotin and Guy Yacolé Sylvain Atohoun},
  title = {Toward Bottom-up Optoelectronic Design of Increasing Fluorination Low Bandgap in PDTPQX-types Copolymers for Organic Photovoltaics Devices},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {9},
  number = {2},
  pages = {32-42},
  doi = {10.11648/j.ijctc.20210902.12},
  url = {https://doi.org/10.11648/j.ijctc.20210902.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20210902.12},
  abstract = {Organic photovoltaic performance has been investigated about the fluorination effects as one part on the optoelectronic properties. The quantum chemical accuracy of the optoelectronic and structural properties based on D-A (Donor-Acceptor) conjugated copolymers as PDTPQX-type (Poly-dithieno-pyrrol-Quinoxaline) has been tediously exposed. The Donor-Acceptor in the copolymers was in our case constitutes to the Donor part in the photovoltaic device, while the Acceptor starting is the PC60BM in the same device, which composed the photovoltaic solar cells. The choice of the Donor part in the copolymers was obtained by their HOMO-LUMO bandgap and UV-visible absorption. The bandgap of the Donor part must be higher than that of the Acceptor part for an untroubled charges transfer from the Donor to the Acceptor according to the photovoltaic principle. The substitution of fluorine atoms (0F, 1F, 2F) on the quinoxaline constituents is an effective way to low the HOMO and LUMO energy levels of the alternating copolymers. This fluorine effect has been explored on the optoelectronic properties such as the HOMO-LUMO band gap Egap energy, the fill factor FF, the open circuit voltage Voc, the electron transfer energy ΔEet, the excitation energy ΔEex, the absorption wave length λ and the oscillator strength OS. The equilibrium geometry at the ground state, the electronic structures as the frontier orbital isosurface have been obtained under the caster of the density functional theory (DFT) assist by the time-dependent density functional theory (TD-DFT) with M05 as exchange-correlation functional to come with 6-311G(d,p) basis set. Calculations were performed both in vaccuum and Chlorobenzene (CB) solvent with IEFPCM quantum model. All this has been done with the aim to enhance the energy gap, the Voc values and the fill factor FF, which exposed the nanomorphology as the topology of the solar cells photoactive layers. The results of this study show that these promote compounds systems as in the fluorination order are excellent candidates to build photovoltaic device in aim to enhance the open-circuit voltage for donor-acceptor heterojunctions used in organic solar cells.},
 year = {2021}
}

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TY  - JOUR
T1  - Toward Bottom-up Optoelectronic Design of Increasing Fluorination Low Bandgap in PDTPQX-types Copolymers for Organic Photovoltaics Devices
AU  - Simplice Koudjina
AU  - Affi Sopi Thomas
AU  - René Sawadogo
AU  - Nobel Kouakou N’Guessan
AU  - Wilfried Gbèdodé Kanhounnon
AU  - Gaston Assongba Kpotin
AU  - Guy Yacolé Sylvain Atohoun
Y1  - 2021/09/09
PY  - 2021
N1  - https://doi.org/10.11648/j.ijctc.20210902.12
DO  - 10.11648/j.ijctc.20210902.12
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 32
EP  - 42
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20210902.12
AB  - Organic photovoltaic performance has been investigated about the fluorination effects as one part on the optoelectronic properties. The quantum chemical accuracy of the optoelectronic and structural properties based on D-A (Donor-Acceptor) conjugated copolymers as PDTPQX-type (Poly-dithieno-pyrrol-Quinoxaline) has been tediously exposed. The Donor-Acceptor in the copolymers was in our case constitutes to the Donor part in the photovoltaic device, while the Acceptor starting is the PC60BM in the same device, which composed the photovoltaic solar cells. The choice of the Donor part in the copolymers was obtained by their HOMO-LUMO bandgap and UV-visible absorption. The bandgap of the Donor part must be higher than that of the Acceptor part for an untroubled charges transfer from the Donor to the Acceptor according to the photovoltaic principle. The substitution of fluorine atoms (0F, 1F, 2F) on the quinoxaline constituents is an effective way to low the HOMO and LUMO energy levels of the alternating copolymers. This fluorine effect has been explored on the optoelectronic properties such as the HOMO-LUMO band gap Egap energy, the fill factor FF, the open circuit voltage Voc, the electron transfer energy ΔEet, the excitation energy ΔEex, the absorption wave length λ and the oscillator strength OS. The equilibrium geometry at the ground state, the electronic structures as the frontier orbital isosurface have been obtained under the caster of the density functional theory (DFT) assist by the time-dependent density functional theory (TD-DFT) with M05 as exchange-correlation functional to come with 6-311G(d,p) basis set. Calculations were performed both in vaccuum and Chlorobenzene (CB) solvent with IEFPCM quantum model. All this has been done with the aim to enhance the energy gap, the Voc values and the fill factor FF, which exposed the nanomorphology as the topology of the solar cells photoactive layers. The results of this study show that these promote compounds systems as in the fluorination order are excellent candidates to build photovoltaic device in aim to enhance the open-circuit voltage for donor-acceptor heterojunctions used in organic solar cells.
VL  - 9
IS  - 2
ER  -

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Author Information

Simplice Koudjina

Laboratory of Theoretical Chemistry and Molecular Spectroscopy (LACTHESMO), University of Abomey-Calavi, Abomey-Calavi, Benin
Affi Sopi Thomas

Laboratory of Thermodynamic and Physico-Chemistry of Medium (LTPCM), University of Nangui Abrogoua, Abidjan, Ivory Coast
René Sawadogo

Laboratory of Molecular Chemistry and Materials (LCMM), University of Ouagadougou, Ouagadougou, Burkina-Faso
Nobel Kouakou N’Guessan

Laboratory of Thermodynamic and Physico-Chemistry of Medium (LTPCM), University of Nangui Abrogoua, Abidjan, Ivory Coast
Wilfried Gbèdodé Kanhounnon

Laboratory of Theoretical Chemistry and Molecular Spectroscopy (LACTHESMO), University of Abomey-Calavi, Abomey-Calavi, Benin
Gaston Assongba Kpotin

Laboratory of Theoretical Chemistry and Molecular Spectroscopy (LACTHESMO), University of Abomey-Calavi, Abomey-Calavi, Benin
Guy Yacolé Sylvain Atohoun

Laboratory of Theoretical Chemistry and Molecular Spectroscopy (LACTHESMO), University of Abomey-Calavi, Abomey-Calavi, Benin

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Simplice Koudjina, Affi Sopi Thomas, René Sawadogo, Nobel Kouakou N’Guessan, Wilfried Gbèdodé Kanhounnon, et al. (2021). Toward Bottom-up Optoelectronic Design of Increasing Fluorination Low Bandgap in PDTPQX-types Copolymers for Organic Photovoltaics Devices. International Journal of Computational and Theoretical Chemistry, 9(2), 32-42. https://doi.org/10.11648/j.ijctc.20210902.12

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Simplice Koudjina; Affi Sopi Thomas; René Sawadogo; Nobel Kouakou N’Guessan; Wilfried Gbèdodé Kanhounnon, et al. Toward Bottom-up Optoelectronic Design of Increasing Fluorination Low Bandgap in PDTPQX-types Copolymers for Organic Photovoltaics Devices. Int. J. Comput. Theor. Chem. 2021, 9(2), 32-42. doi: 10.11648/j.ijctc.20210902.12

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AMA Style

Simplice Koudjina, Affi Sopi Thomas, René Sawadogo, Nobel Kouakou N’Guessan, Wilfried Gbèdodé Kanhounnon, et al. Toward Bottom-up Optoelectronic Design of Increasing Fluorination Low Bandgap in PDTPQX-types Copolymers for Organic Photovoltaics Devices. Int J Comput Theor Chem. 2021;9(2):32-42. doi: 10.11648/j.ijctc.20210902.12

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@article{10.11648/j.ijctc.20210902.12,
  author = {Simplice Koudjina and Affi Sopi Thomas and René Sawadogo and Nobel Kouakou N’Guessan and Wilfried Gbèdodé Kanhounnon and Gaston Assongba Kpotin and Guy Yacolé Sylvain Atohoun},
  title = {Toward Bottom-up Optoelectronic Design of Increasing Fluorination Low Bandgap in PDTPQX-types Copolymers for Organic Photovoltaics Devices},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {9},
  number = {2},
  pages = {32-42},
  doi = {10.11648/j.ijctc.20210902.12},
  url = {https://doi.org/10.11648/j.ijctc.20210902.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20210902.12},
  abstract = {Organic photovoltaic performance has been investigated about the fluorination effects as one part on the optoelectronic properties. The quantum chemical accuracy of the optoelectronic and structural properties based on D-A (Donor-Acceptor) conjugated copolymers as PDTPQX-type (Poly-dithieno-pyrrol-Quinoxaline) has been tediously exposed. The Donor-Acceptor in the copolymers was in our case constitutes to the Donor part in the photovoltaic device, while the Acceptor starting is the PC60BM in the same device, which composed the photovoltaic solar cells. The choice of the Donor part in the copolymers was obtained by their HOMO-LUMO bandgap and UV-visible absorption. The bandgap of the Donor part must be higher than that of the Acceptor part for an untroubled charges transfer from the Donor to the Acceptor according to the photovoltaic principle. The substitution of fluorine atoms (0F, 1F, 2F) on the quinoxaline constituents is an effective way to low the HOMO and LUMO energy levels of the alternating copolymers. This fluorine effect has been explored on the optoelectronic properties such as the HOMO-LUMO band gap Egap energy, the fill factor FF, the open circuit voltage Voc, the electron transfer energy ΔEet, the excitation energy ΔEex, the absorption wave length λ and the oscillator strength OS. The equilibrium geometry at the ground state, the electronic structures as the frontier orbital isosurface have been obtained under the caster of the density functional theory (DFT) assist by the time-dependent density functional theory (TD-DFT) with M05 as exchange-correlation functional to come with 6-311G(d,p) basis set. Calculations were performed both in vaccuum and Chlorobenzene (CB) solvent with IEFPCM quantum model. All this has been done with the aim to enhance the energy gap, the Voc values and the fill factor FF, which exposed the nanomorphology as the topology of the solar cells photoactive layers. The results of this study show that these promote compounds systems as in the fluorination order are excellent candidates to build photovoltaic device in aim to enhance the open-circuit voltage for donor-acceptor heterojunctions used in organic solar cells.},
 year = {2021}
}

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TY  - JOUR
T1  - Toward Bottom-up Optoelectronic Design of Increasing Fluorination Low Bandgap in PDTPQX-types Copolymers for Organic Photovoltaics Devices
AU  - Simplice Koudjina
AU  - Affi Sopi Thomas
AU  - René Sawadogo
AU  - Nobel Kouakou N’Guessan
AU  - Wilfried Gbèdodé Kanhounnon
AU  - Gaston Assongba Kpotin
AU  - Guy Yacolé Sylvain Atohoun
Y1  - 2021/09/09
PY  - 2021
N1  - https://doi.org/10.11648/j.ijctc.20210902.12
DO  - 10.11648/j.ijctc.20210902.12
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 32
EP  - 42
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20210902.12
AB  - Organic photovoltaic performance has been investigated about the fluorination effects as one part on the optoelectronic properties. The quantum chemical accuracy of the optoelectronic and structural properties based on D-A (Donor-Acceptor) conjugated copolymers as PDTPQX-type (Poly-dithieno-pyrrol-Quinoxaline) has been tediously exposed. The Donor-Acceptor in the copolymers was in our case constitutes to the Donor part in the photovoltaic device, while the Acceptor starting is the PC60BM in the same device, which composed the photovoltaic solar cells. The choice of the Donor part in the copolymers was obtained by their HOMO-LUMO bandgap and UV-visible absorption. The bandgap of the Donor part must be higher than that of the Acceptor part for an untroubled charges transfer from the Donor to the Acceptor according to the photovoltaic principle. The substitution of fluorine atoms (0F, 1F, 2F) on the quinoxaline constituents is an effective way to low the HOMO and LUMO energy levels of the alternating copolymers. This fluorine effect has been explored on the optoelectronic properties such as the HOMO-LUMO band gap Egap energy, the fill factor FF, the open circuit voltage Voc, the electron transfer energy ΔEet, the excitation energy ΔEex, the absorption wave length λ and the oscillator strength OS. The equilibrium geometry at the ground state, the electronic structures as the frontier orbital isosurface have been obtained under the caster of the density functional theory (DFT) assist by the time-dependent density functional theory (TD-DFT) with M05 as exchange-correlation functional to come with 6-311G(d,p) basis set. Calculations were performed both in vaccuum and Chlorobenzene (CB) solvent with IEFPCM quantum model. All this has been done with the aim to enhance the energy gap, the Voc values and the fill factor FF, which exposed the nanomorphology as the topology of the solar cells photoactive layers. The results of this study show that these promote compounds systems as in the fluorination order are excellent candidates to build photovoltaic device in aim to enhance the open-circuit voltage for donor-acceptor heterojunctions used in organic solar cells.
VL  - 9
IS  - 2
ER  -

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