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Title
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Impact of side-chain engineering on the A-π-D-π-A type SM-BF1 donor molecule for bulk heterojunction and their photovoltaic performance
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Sub-Title |
A DFT approach
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Subject |
Bulk-heterojuction SM-BF1 Side-chain engineering Density of states Charge mobilities
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Sub-Subject |
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Author |
Sahar Javaid Akram a, Javed Iqbal a,b,*, Rana Farh
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Publish Year |
2022 |
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Supervisor |
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Diss#. |
https://doi.org/10.1016/j.solener.2022.05.013 |
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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 |
A hot topic in the field of photovoltaics is to minimize the energy loss during exciton dissociation by maximizing
the balance between the acceptors and donors in the light-absorbing layer of organic solar cells (OSCs). For this
reason, the bulk heterojunction (BHJ) with different blends of donor-acceptor materials is leading the research
work in OSCs. We have introduced a series of eight novel donor molecules by the substitution of the terminal
acceptor moieties on the A-π-D-π-A type reference molecule SM-BF1 (taken as R) that could be utilized in the
blend of BHJ-OSCs. The frontier molecular orbitals, transition density matrix, density of states, molecular
electrostatic potential, binding energy, excitation energy, maximum absorption wavelength, and some other
photovoltaic attributes of the proposed molecules were analyzed through density functional theory and its timedependent
appoach. Though almost all of the newly derived molecules were a step up from the reference
molecule in mos
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