Theoretical studies of optoelectronic and photovoltaic properties of D–A polymer monomers by Density Functional Theory (DFT)
Loading...
Date
2021
Journal Title
Journal ISSN
Volume Title
Publisher
Taylor & Francis
Abstract
In this research article, the new donor–acceptor (D–A) monomers developed using 4-methoxy- 9-methyl-9 H-carbazole (MMCB) as electron donors and various electron acceptors. DFT and TDDFT methods at the level of B3LYP with a 6–311 G basis set in a gas and chloroform solvent were used to calculate electronic and optoelectronic properties. To dissect the relationship between the molecular and optoelectronic structures, the impacts of specific acceptors on the geometry of molecules and optoelectronic properties of these D–A monomers were discussed. The calculations are also carried out on HOMO–LUMO, atomic orbital densities. The calculated band gap Eg of the monomers considered increases 3,6-MMCB-OCP ≈ 3,6-MMCB-BCO < 3,6-MMCB-SDP < 3,6-MMCBSCP < 3,6-MMCB-TCP < 3,6-MMCB-TDP < 3,6-MMCB-BCS < 3,6-MMCB-BCT in both in the gas and solvent phases. Subsequently, the optoelectrical properties of EHOMO, ELUMO, Eopt, and EB energies were critically updated. Compared to different monomers, the far lower Eg of the 3,6-MMCB-OCP and 3,6-CB-BCO has shown optoelectronic applications in organic solar cells like BHJ.
Description
Full text article. Also available at https://doi.org/10.1080/15685551.2021.1956209
Keywords
Carbazole, TD-DFT method, DFT method, Optoelectronic properties, Donor–acceptor, D–A, Density functional theory, Photovoltaic properties, Optoelectronic structures
Citation
Babu, N. S., & Vuai, S. A. H. (2021). Theoretical studies of optoelectronic and photovoltaic properties of D–A polymer monomers by Density Functional Theory (DFT). Designed Monomers and Polymers, 24(1), 226-239.