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Title
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Designing of benzodithiophene acridine based Donor materials with favorable photovoltaic parameters for efficient organic solar cell
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Subject |
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Author |
Qurat ul Ain , Rao Aqil Shehzad , Umer Yaqoob , Ar
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Publish Year |
2021 |
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Diss#. |
https://doi.org/10.1016/j.comptc.2021.113238 |
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Text Language |
English |
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Library Section |
Research Article |
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Abstract |
To enhance the charge transfer properties in organic materials, four π-conjugated donor compounds, namely DR3TBDTC-M1, DR3TBDTC-M2, DR3TBDTC-M3, and
DR3TBDTC-M4 are formulated and studied. The central core of the molecules is composed of benzodithiophene acridine connected with the terminal groups using
three thiophene rings as a spacer. The optoelectronic analysis has indicated that from all the donors DR3TBDTC-M3 is better which has a greater λmax value of 505.4
nm than the reference molecule (DR3TBDTC) having a λmax value of 463.4 nm. Examination of the frontier molecular orbitals, the binding energy, transition density
matrix, the reorganization energy, and open-circuit voltage are implemented that offered the fundamental knowledge on the transmission of charges and electronic
excitation. With a small band gap (Eg = 3.97 eV), the DR3TBDTC-M3 compound excellently transfers its electron density from the HOMO to LUMO. In the reported
compounds, the λe value of DR3TBDTC-M1 (0.01358 eV)
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