Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells

Abstract Non-fullerene based organic compounds are considered promising materials for the fabrication of modern photovoltaic materials. Non-fullerene-based organic solar cells comprise of good photochemical and thermal stability along with longer device lifetimes as compared to fullerene-based compo...

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Autores principales:	Muhammad Khalid, Muhammad Usman Khan, Saeed Ahmed, Zahid Shafiq, Mohammed Mujahid Alam, Muhammad Imran, Ataualpa Albert Carmo Braga, Muhammad Safwan Akram
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/2984c7139dc6424eaad194e39a385e56
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spelling	oai:doaj.org-article:2984c7139dc6424eaad194e39a385e562021-11-08T10:50:06ZExploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells10.1038/s41598-021-01070-32045-2322https://doaj.org/article/2984c7139dc6424eaad194e39a385e562021-11-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-01070-3https://doaj.org/toc/2045-2322Abstract Non-fullerene based organic compounds are considered promising materials for the fabrication of modern photovoltaic materials. Non-fullerene-based organic solar cells comprise of good photochemical and thermal stability along with longer device lifetimes as compared to fullerene-based compounds. Five new non-fullerene donor molecules were designed keeping in view the excellent donor properties of 3-bis(4-(2-ethylhexyl)-thiophen-2-yl)-5,7-bis(2ethylhexyl) benzo[1,2-:4,5-c′]-dithiophene-4,8-dione thiophene-alkoxy benzene-thiophene indenedione (BDD-IN) by end-capped modifications. Photovoltaic and electronic characteristics of studied molecules were determined by employing density functional theory (DFT) and time dependent density functional theory (TD-DFT). Subsequently, obtained results were compared with the reference molecule BDD-IN. The designed molecules presented lower energy difference (ΔΕ) in the range of 2.17–2.39 eV in comparison to BDD-IN (= 2.72 eV). Moreover, insight from the frontier molecular orbital (FMO) analysis disclosed that central acceptors are responsible for the charge transformation. The designed molecules were found with higher λmax values and lower transition energies than BDD-IN molecule due to stronger end-capped acceptors. Open circuit voltage (Voc) was observed in the higher range (1.54–1.78 V) in accordance with HOMOdonor–LUMOPC61BM by designed compounds when compared with BDD-IN (1.28 V). Similarly, lower reorganization energy values were exhibited by the designed compounds in the range of λe(0.00285–0.00370 Eh) and λh(0.00847–0.00802 Eh) than BDD-IN [λe(0.00700 Eh) and λh(0.00889 Eh)]. These measurements show that the designed compounds are promising candidates for incorporation into solar cell devices, which would benefit from better hole and electron mobility.Muhammad KhalidMuhammad Usman KhanSaeed AhmedZahid ShafiqMohammed Mujahid AlamMuhammad ImranAtaualpa Albert Carmo BragaMuhammad Safwan AkramNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-15 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Muhammad Khalid Muhammad Usman Khan Saeed Ahmed Zahid Shafiq Mohammed Mujahid Alam Muhammad Imran Ataualpa Albert Carmo Braga Muhammad Safwan Akram Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells
description	Abstract Non-fullerene based organic compounds are considered promising materials for the fabrication of modern photovoltaic materials. Non-fullerene-based organic solar cells comprise of good photochemical and thermal stability along with longer device lifetimes as compared to fullerene-based compounds. Five new non-fullerene donor molecules were designed keeping in view the excellent donor properties of 3-bis(4-(2-ethylhexyl)-thiophen-2-yl)-5,7-bis(2ethylhexyl) benzo[1,2-:4,5-c′]-dithiophene-4,8-dione thiophene-alkoxy benzene-thiophene indenedione (BDD-IN) by end-capped modifications. Photovoltaic and electronic characteristics of studied molecules were determined by employing density functional theory (DFT) and time dependent density functional theory (TD-DFT). Subsequently, obtained results were compared with the reference molecule BDD-IN. The designed molecules presented lower energy difference (ΔΕ) in the range of 2.17–2.39 eV in comparison to BDD-IN (= 2.72 eV). Moreover, insight from the frontier molecular orbital (FMO) analysis disclosed that central acceptors are responsible for the charge transformation. The designed molecules were found with higher λmax values and lower transition energies than BDD-IN molecule due to stronger end-capped acceptors. Open circuit voltage (Voc) was observed in the higher range (1.54–1.78 V) in accordance with HOMOdonor–LUMOPC61BM by designed compounds when compared with BDD-IN (1.28 V). Similarly, lower reorganization energy values were exhibited by the designed compounds in the range of λe(0.00285–0.00370 Eh) and λh(0.00847–0.00802 Eh) than BDD-IN [λe(0.00700 Eh) and λh(0.00889 Eh)]. These measurements show that the designed compounds are promising candidates for incorporation into solar cell devices, which would benefit from better hole and electron mobility.
format	article
author	Muhammad Khalid Muhammad Usman Khan Saeed Ahmed Zahid Shafiq Mohammed Mujahid Alam Muhammad Imran Ataualpa Albert Carmo Braga Muhammad Safwan Akram
author_facet	Muhammad Khalid Muhammad Usman Khan Saeed Ahmed Zahid Shafiq Mohammed Mujahid Alam Muhammad Imran Ataualpa Albert Carmo Braga Muhammad Safwan Akram
author_sort	Muhammad Khalid
title	Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells
title_short	Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells
title_full	Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells
title_fullStr	Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells
title_full_unstemmed	Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells
title_sort	exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/2984c7139dc6424eaad194e39a385e56
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Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells

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