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Enhancing the Photovoltaic Properties via Incorporation of Selenophene Units in Organic Chromophores with A(2)-π(2)-A(1)-π(1)-A(2) Configuration: A DFT-Based Exploration

Currently, polymer organic solar cells (POSCs) are widely utilized due to their significant application, such as low-cost power conversion efficiencies (PCEs). Therefore, we designed a series of photovoltaic materials (D1, D2, D3, D5 and D7) by the incorporation of selenophene units (n = 1–7) as π(1...

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Autores principales: Arshad, Muhammad Nadeem, Shafiq, Iqra, Khalid, Muhammad, Asad, Mohammad, Asiri, Abdullah M., Alotaibi, Maha M., Braga, Ataualpa A. C., Khan, Anish, Alamry, Khalid A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10051165/
https://www.ncbi.nlm.nih.gov/pubmed/36987288
http://dx.doi.org/10.3390/polym15061508
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author Arshad, Muhammad Nadeem
Shafiq, Iqra
Khalid, Muhammad
Asad, Mohammad
Asiri, Abdullah M.
Alotaibi, Maha M.
Braga, Ataualpa A. C.
Khan, Anish
Alamry, Khalid A.
author_facet Arshad, Muhammad Nadeem
Shafiq, Iqra
Khalid, Muhammad
Asad, Mohammad
Asiri, Abdullah M.
Alotaibi, Maha M.
Braga, Ataualpa A. C.
Khan, Anish
Alamry, Khalid A.
author_sort Arshad, Muhammad Nadeem
collection PubMed
description Currently, polymer organic solar cells (POSCs) are widely utilized due to their significant application, such as low-cost power conversion efficiencies (PCEs). Therefore, we designed a series of photovoltaic materials (D1, D2, D3, D5 and D7) by the incorporation of selenophene units (n = 1–7) as π(1)-spacers by considering the importance of POSCs. Density functional theory (DFT) calculations were accomplished at MPW1PW91/6-311G (d, p) functional to explore the impact of additional selenophene units on the photovoltaic behavior of the above-mentioned compounds. A comparative analysis was conducted for designed compounds and reference compounds (D1). Reduction in energy gaps (∆E = 2.399 − 2.064 eV) with broader absorption wavelength (λ(max) = 655.480 − 728.376 nm) in chloroform along with larger charge transference rate was studied with the addition of selenophene units as compared to D1. A significantly higher exciton dissociation rate was studied as lower values of binding energy (E(b) = 0.508 − 0.362 eV) were noted in derivatives than in the reference (E(b) = 0.526 eV). Moreover, transition density matrix (TDM) and density of state (DOS) data also supported the efficient charge transition origination from HOMOs to LUMOs. Open circuit voltage (V(oc)) was also calculated for all the aforesaid compounds to check the efficiency, and significant results were seen (1.633–1.549 V). All the analyses supported our compounds as efficient POSCs materials with significant efficacy. These compounds might encourage the experimental researchers to synthesize them due to proficient photovoltaic materials.
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spelling pubmed-100511652023-03-30 Enhancing the Photovoltaic Properties via Incorporation of Selenophene Units in Organic Chromophores with A(2)-π(2)-A(1)-π(1)-A(2) Configuration: A DFT-Based Exploration Arshad, Muhammad Nadeem Shafiq, Iqra Khalid, Muhammad Asad, Mohammad Asiri, Abdullah M. Alotaibi, Maha M. Braga, Ataualpa A. C. Khan, Anish Alamry, Khalid A. Polymers (Basel) Article Currently, polymer organic solar cells (POSCs) are widely utilized due to their significant application, such as low-cost power conversion efficiencies (PCEs). Therefore, we designed a series of photovoltaic materials (D1, D2, D3, D5 and D7) by the incorporation of selenophene units (n = 1–7) as π(1)-spacers by considering the importance of POSCs. Density functional theory (DFT) calculations were accomplished at MPW1PW91/6-311G (d, p) functional to explore the impact of additional selenophene units on the photovoltaic behavior of the above-mentioned compounds. A comparative analysis was conducted for designed compounds and reference compounds (D1). Reduction in energy gaps (∆E = 2.399 − 2.064 eV) with broader absorption wavelength (λ(max) = 655.480 − 728.376 nm) in chloroform along with larger charge transference rate was studied with the addition of selenophene units as compared to D1. A significantly higher exciton dissociation rate was studied as lower values of binding energy (E(b) = 0.508 − 0.362 eV) were noted in derivatives than in the reference (E(b) = 0.526 eV). Moreover, transition density matrix (TDM) and density of state (DOS) data also supported the efficient charge transition origination from HOMOs to LUMOs. Open circuit voltage (V(oc)) was also calculated for all the aforesaid compounds to check the efficiency, and significant results were seen (1.633–1.549 V). All the analyses supported our compounds as efficient POSCs materials with significant efficacy. These compounds might encourage the experimental researchers to synthesize them due to proficient photovoltaic materials. MDPI 2023-03-17 /pmc/articles/PMC10051165/ /pubmed/36987288 http://dx.doi.org/10.3390/polym15061508 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Arshad, Muhammad Nadeem
Shafiq, Iqra
Khalid, Muhammad
Asad, Mohammad
Asiri, Abdullah M.
Alotaibi, Maha M.
Braga, Ataualpa A. C.
Khan, Anish
Alamry, Khalid A.
Enhancing the Photovoltaic Properties via Incorporation of Selenophene Units in Organic Chromophores with A(2)-π(2)-A(1)-π(1)-A(2) Configuration: A DFT-Based Exploration
title Enhancing the Photovoltaic Properties via Incorporation of Selenophene Units in Organic Chromophores with A(2)-π(2)-A(1)-π(1)-A(2) Configuration: A DFT-Based Exploration
title_full Enhancing the Photovoltaic Properties via Incorporation of Selenophene Units in Organic Chromophores with A(2)-π(2)-A(1)-π(1)-A(2) Configuration: A DFT-Based Exploration
title_fullStr Enhancing the Photovoltaic Properties via Incorporation of Selenophene Units in Organic Chromophores with A(2)-π(2)-A(1)-π(1)-A(2) Configuration: A DFT-Based Exploration
title_full_unstemmed Enhancing the Photovoltaic Properties via Incorporation of Selenophene Units in Organic Chromophores with A(2)-π(2)-A(1)-π(1)-A(2) Configuration: A DFT-Based Exploration
title_short Enhancing the Photovoltaic Properties via Incorporation of Selenophene Units in Organic Chromophores with A(2)-π(2)-A(1)-π(1)-A(2) Configuration: A DFT-Based Exploration
title_sort enhancing the photovoltaic properties via incorporation of selenophene units in organic chromophores with a(2)-π(2)-a(1)-π(1)-a(2) configuration: a dft-based exploration
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10051165/
https://www.ncbi.nlm.nih.gov/pubmed/36987288
http://dx.doi.org/10.3390/polym15061508
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