Babu, N. S.2023-05-232023-05-232022Babu, N. S. (2021). Donor− acceptor− donor (DAD) structural monomers as donor materials in polymer solar cells: a DFT/TDDFT approach. Designed Monomers and Polymers, 24(1), 330-342.DOI:https://doi.org/10.1080/15685551.2021.1997178http://hdl.handle.net/20.500.12661/3840Full text Article. Also available at https://www.tandfonline.com/doi/full/10.1080/15685551.2021.1997178Density 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.en3; 6-carbazoleD-A-D monomersDFT methodTDDFT methodElectronic propertiesOptoelectronic propertiesSolar energyConjugated polymersCarbazol-based polymersArticle