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Title
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Tuning the optoelectronic properties of Subphthalocyanine (SubPc) derivatives for photovoltaic applications
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Sub-Title |
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Subject |
Subphthalocyanine (SubPc), Optoelectronic properties, Solar cells DFT, TDM
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Author |
Afifa Farhat , Rasheed Ahmad Khera , Saleem Iqbal
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Publish Year |
2020 |
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Supervisor |
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Diss#. |
https://doi.org/10.1016/j.optmat.2020.110154 |
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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 |
organic solar cells, four new acceptor-donor-acceptor (A-D-A) type novel chromophores (Y1-Y4) have been
designed with subphthalocyanine (SubPc) as a common donor and different benzene bridged end-capped 2-methylenemalononitrile
(A1), 6-methylene-2-thioxo-1,3-thiazinan-4-one (A2), 2-(2-methylene-3-oxo-2,3-dihydro-1Hinden-
1ylidene) malononitrile (A3) and 5-methylene-2-thioxothiazolidin-4-one (A4) acceptor groups. Photovoltaic
and quantum chemical parameters of Y1-Y4 were computed through DFT and TD-SCF using selected
B3LYP hybrid functional. Next, the parameters affecting chemical reactivity, opto-electronic properties, charge
mobility and exciton dynamics of Y1-Y4 were characterized through calculations of frontier molecular orbitals,
absorption profiles, density of states (DOS) and transition density matrix (TDM) respectively. The results imply
that the designed candidates (Y1-Y4) proved more proficient in executing the afore-said parameters compared to
R (reference). Amongst all, Y3
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