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Title
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Tuning the optoelectronic properties of dibenzochrysene (DBC) based small molecules for organic solar cells
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Sub-Title |
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Subject |
Quantum simulation, DFT analysis, Dibenzo chrysene, Photovoltaic properties, Transition density matrix
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Author |
Arooba Sharif , Sobia Jabeen, Saleem Iqbal, Javed
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Publish Year |
2021 |
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Supervisor |
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Diss#. |
https://doi.org/10.1016/j.mssp.2021.105689 |
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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 different types of dibenzo chrysene (DBC) based molecules (A1-A4) are designed to investigate their
photovoltaic properties via quantum simulation. Density functional theory (DFT) and time-dependent density
functional theory (TD-DFT) analysis is performed to explore various parameter of solar cells i.e. the 3-D geometries
of designed molecules, photovoltaic properties, reorganization energies, dipole moment, transition
density matrix (TDMs), open-circuit voltage (Voc) and Exciton Binding Energy (Eb). We have performed a
comparative study between designed molecules and reference structure to R to conclude our results. Among all
designed structures, A4 has shown a red shift with λ max of 797.4 nm and band-gap (ΔH-L) of 1.743eV in CHCl3 by
B3LYP/6-31G (d,p) using the IEFPCM model. The internal reorganization energy of all the designed molecules
has shown a more effective charge transfer property as compared to R. However, A4 has shown the least value of
λe (0.003775 a.u), thus have g
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