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Title
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Tris-isopropyl-sily-ethynyl anthracene based small molecules for organic solar cells with efficient photovoltaic parameters
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Sub-Title |
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Subject |
"Tris-isopropyl-sily-ethynyl anthracene, Optical properties, DFT/TD-DFT, Open circuit voltage, Transition density matrix"
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Sub-Subject |
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Author |
Kiran Qamar Kayani , Umer Yaqoob , Sobia Jabeen ,
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Publish Year |
2021 |
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Supervisor |
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Diss#. |
https://doi.org/10.1016/j.comptc.2021.113305 |
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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 |
Four small molecules (Rm1 to Rm4) based on TIPS-anthracene are designed by linking different end-capped
acceptors at terminals of thiophene spacer. Photovoltaic properties are inspected under the concepts of density
functional theory (DFT) as well as time-dependent (TD) DFT using the MPW1PW91/6-31G (d,p) method to
check maximum absorption, presence, and availability of frontier molecular orbitals (FMOs), solution processability,
and charge transport effectiveness in TIPS-anthracene based molecules. Comparative inspection between
simulated results of newly studied and reference molecules has given an unclouded picture of the better
compatibility of novel organic molecules in solar devices. However, among all the designed molecules, Rm4 and
Rm2 have marked better λmax (642.3 nm and 597.2 nm) in chloroform by using IEFPCM model. The Rm2 has
the lowest reorganization energy that is λe ¼ 0.0038 eV and λh ¼ 0.0072 eV, therefore, has good charge
transferability as compared to other molecules.
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