Theoretical studies of optoelectronic and photovoltaic properties of D–A polymer monomers by Density Functional Theory (DFT)
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 TD-DFT methods at the level of B3LYP with a 6–311 G basis set in a gas and chloroform solvent were used to calculate elec...
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| Format: | Article |
| Language: | English |
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Taylor & Francis Group
2021-01-01
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| Series: | Designed Monomers and Polymers |
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| Online Access: | http://dx.doi.org/10.1080/15685551.2021.1956209 |
| _version_ | 1818192243135086592 |
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| author | Numbury Surendra Babu Said A.H. Vuai |
| author_facet | Numbury Surendra Babu Said A.H. Vuai |
| author_sort | Numbury Surendra Babu |
| collection | DOAJ |
| description | 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 TD-DFT 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-MMCB-SCP < 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. |
| first_indexed | 2024-12-12T00:27:24Z |
| format | Article |
| id | doaj.art-71e6158c43c3454786e52d422913c534 |
| institution | Directory Open Access Journal |
| issn | 1385-772X 1568-5551 |
| language | English |
| last_indexed | 2024-12-12T00:27:24Z |
| publishDate | 2021-01-01 |
| publisher | Taylor & Francis Group |
| record_format | Article |
| series | Designed Monomers and Polymers |
| spelling | doaj.art-71e6158c43c3454786e52d422913c5342022-12-22T00:44:35ZengTaylor & Francis GroupDesigned Monomers and Polymers1385-772X1568-55512021-01-0124122623910.1080/15685551.2021.19562091956209Theoretical studies of optoelectronic and photovoltaic properties of D–A polymer monomers by Density Functional Theory (DFT)Numbury Surendra Babu0Said A.H. Vuai1College of Natural and Mathematical Sciences, the University of DodomaCollege of Natural and Mathematical Sciences, the University of DodomaIn 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 TD-DFT 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-MMCB-SCP < 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.http://dx.doi.org/10.1080/15685551.2021.1956209carbazoledft and td-dft methodsdonor–acceptor (d–a)optoelectronic properties |
| spellingShingle | Numbury Surendra Babu Said A.H. Vuai Theoretical studies of optoelectronic and photovoltaic properties of D–A polymer monomers by Density Functional Theory (DFT) Designed Monomers and Polymers carbazole dft and td-dft methods donor–acceptor (d–a) optoelectronic properties |
| title | Theoretical studies of optoelectronic and photovoltaic properties of D–A polymer monomers by Density Functional Theory (DFT) |
| title_full | Theoretical studies of optoelectronic and photovoltaic properties of D–A polymer monomers by Density Functional Theory (DFT) |
| title_fullStr | Theoretical studies of optoelectronic and photovoltaic properties of D–A polymer monomers by Density Functional Theory (DFT) |
| title_full_unstemmed | Theoretical studies of optoelectronic and photovoltaic properties of D–A polymer monomers by Density Functional Theory (DFT) |
| title_short | Theoretical studies of optoelectronic and photovoltaic properties of D–A polymer monomers by Density Functional Theory (DFT) |
| title_sort | theoretical studies of optoelectronic and photovoltaic properties of d a polymer monomers by density functional theory dft |
| topic | carbazole dft and td-dft methods donor–acceptor (d–a) optoelectronic properties |
| url | http://dx.doi.org/10.1080/15685551.2021.1956209 |
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