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Title
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Designing benzothiadiazole based non-fullerene acceptors with high open circuit voltage and higher LUMO level to increase the efficiency of organic solar cells
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Sub-Title |
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Subject |
"DFT, Photovoltaics Acceptors, Photovophysical properties, Transition density matrix, Organic solar cells, Open circuit voltage Reorganization energies"
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Sub-Subject |
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Author |
"Amna Khalid , Rasheed Ahmad Khera, Aamer Saeed ,
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Publish Year |
2021 |
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Supervisor |
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Diss#. |
https://doi.org/10.1016/j.ijleo.2020.166138 |
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Pages |
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Text Language |
English |
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Accession |
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Library Section |
Research Article |
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Abstract |
Non-fullerene acceptors have been widely used to fabricate the organic solar cells (OSCs) with
enhanced photovoltaic efficiency owing to their superior and valuable properties over fullerene
acceptors. In this regard, an effort has been made to design four new (A2-π-A1-π-A2) type
acceptor molecules (MOL1, MOL2, MOL3, and MOL4) to study their optoelectronic properties
and their application in improving the efficiency of OSCs. These designed molecules contain
benzothiadiazole (BT) core unit which has been bridged up through (E)-2-(prop-1-enyl)thiophene
with four different end capped acceptors namely 2-((5-vinylthiophen-2-yl)methylene)malononitrile
(MOL1), methyl 2-cyanoacrylate (MOL2), 3-methyl-5-methylenethiazolidine-2,4-dione
(MOL3), 4-vinyl- [1,2,5]thiadiazolo[3,4-c]pyridine (MOL4). Using density functional theory
(DFT) and time-dependent density functional theory (TD-DFT) optoelectronic properties have
been analyzed and compared with renowned reference 4,7-bis(4-(N-hexyl-phthalimide)
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