Donor−acceptor−donor (D-A-D) structural monomers as donor materials in polymer solar cells: a DFT/TDDFT approach
Density functional theory (DFT) and time-dependent DFT (TD-DFT) are used to investigate the ground- and excited-state properties of donor-acceptor–donor (D-A-D) monomers based on 3,6-carbazole (CB) combined with various-conjugated benzothiazole derivatives, using B3LYP and the 6–311 G basis set. To...
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| Formato: | article |
| Lenguaje: | EN |
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Taylor & Francis Group
2021
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| Acceso en línea: | https://doaj.org/article/01c2302a80864aea8f695cd9a965cbb8 |
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| Sumario: | Density functional theory (DFT) and time-dependent DFT (TD-DFT) are used to investigate the ground- and excited-state properties of donor-acceptor–donor (D-A-D) monomers based on 3,6-carbazole (CB) combined with various-conjugated benzothiazole derivatives, using B3LYP and the 6–311 G basis set. To create nine D-A-D monomers for this investigation, nine (9) distinct acceptors were inserted at the C3 and C6 positions of carbazole. The impact of various electron-donor groups on structural, electrical, and optoelectronic properties is investigated. Our technique for developing novel donor monomers provides a theoretical framework for further optimizing the photovoltaic device’s electrical, optical, and efficiency features. The HOMO and LUMO energies, bandgap, excited state, exciton binding energy, open-circuit voltage (VOC) and absorption spectra were calculated. Our findings indicate that CB-TDP-CB and CB-SDP-CB monomers have an appropriate electronic structure for polymer solar cells. |
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