Tuning the optoelectronic properties of Metallo-diphenyl-bipyridine coordination chloride complex
Studing metal complexes of organic molecules has attracted great attention to explore the mechanisms of charge transfer through organometallic single molecules. In this work, we investigate the optoelectronic properties of diphenyl - bipyridine coordination chloride transition metal complex. By vary...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Isfahan University of Technology
2022-11-01
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| Series: | Iranian Journal of Physics Research |
| Subjects: | |
| Online Access: | https://ijpr.iut.ac.ir/article_3296_8cc2ab62ff814141ac8aa142cdd72f88.pdf |
| _version_ | 1797448376042651648 |
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| author | Hayder Mohammed Hadi Qusiy Al-Galiby |
| author_facet | Hayder Mohammed Hadi Qusiy Al-Galiby |
| author_sort | Hayder Mohammed Hadi |
| collection | DOAJ |
| description | Studing metal complexes of organic molecules has attracted great attention to explore the mechanisms of charge transfer through organometallic single molecules. In this work, we investigate the optoelectronic properties of diphenyl - bipyridine coordination chloride transition metal complex. By varying the transition metal in the group of Co, Cu, Fe, Mg, Ru and Zn atoms, we demonstrate the ability to manipulate the optical and electronic properties of the system. Density function theory (DFT) calculations with B3LYP functional are used to determine electronic properties of the metallo-molecules, including ionization potential, electronic affinity, energy gap, electronegativity, hardness, softness, and dipole moment. To understand the optical performance of the systems, we consider their absorption spectra in the ultraviolet and infrared regions, in the framework of time-dependent DFT. We argue that the six metallic atoms have the ability to tune the optoelectronic properties of the complex molecules. |
| first_indexed | 2024-03-09T14:09:27Z |
| format | Article |
| id | doaj.art-0a01350980a6405896cfa770e5f5b579 |
| institution | Directory Open Access Journal |
| issn | 1682-6957 2345-3664 |
| language | English |
| last_indexed | 2024-03-09T14:09:27Z |
| publishDate | 2022-11-01 |
| publisher | Isfahan University of Technology |
| record_format | Article |
| series | Iranian Journal of Physics Research |
| spelling | doaj.art-0a01350980a6405896cfa770e5f5b5792023-11-29T12:27:49ZengIsfahan University of TechnologyIranian Journal of Physics Research1682-69572345-36642022-11-0122312713110.47176/ijpr.22.3.615023296Tuning the optoelectronic properties of Metallo-diphenyl-bipyridine coordination chloride complexHayder Mohammed Hadi0Qusiy Al-Galiby1Department of Physics, College of Education, University of Al-Qadisiyah, IraqDepartment of Physics, College of Education, University of Al-Qadisiyah, IraqStuding metal complexes of organic molecules has attracted great attention to explore the mechanisms of charge transfer through organometallic single molecules. In this work, we investigate the optoelectronic properties of diphenyl - bipyridine coordination chloride transition metal complex. By varying the transition metal in the group of Co, Cu, Fe, Mg, Ru and Zn atoms, we demonstrate the ability to manipulate the optical and electronic properties of the system. Density function theory (DFT) calculations with B3LYP functional are used to determine electronic properties of the metallo-molecules, including ionization potential, electronic affinity, energy gap, electronegativity, hardness, softness, and dipole moment. To understand the optical performance of the systems, we consider their absorption spectra in the ultraviolet and infrared regions, in the framework of time-dependent DFT. We argue that the six metallic atoms have the ability to tune the optoelectronic properties of the complex molecules.https://ijpr.iut.ac.ir/article_3296_8cc2ab62ff814141ac8aa142cdd72f88.pdfdiphenyl-bipyridinecomplexes organic moleculeschloride complex metaldensity functional theory calculationsabsorption spectraelectronic properties |
| spellingShingle | Hayder Mohammed Hadi Qusiy Al-Galiby Tuning the optoelectronic properties of Metallo-diphenyl-bipyridine coordination chloride complex Iranian Journal of Physics Research diphenyl-bipyridine complexes organic molecules chloride complex metal density functional theory calculations absorption spectra electronic properties |
| title | Tuning the optoelectronic properties of Metallo-diphenyl-bipyridine coordination chloride complex |
| title_full | Tuning the optoelectronic properties of Metallo-diphenyl-bipyridine coordination chloride complex |
| title_fullStr | Tuning the optoelectronic properties of Metallo-diphenyl-bipyridine coordination chloride complex |
| title_full_unstemmed | Tuning the optoelectronic properties of Metallo-diphenyl-bipyridine coordination chloride complex |
| title_short | Tuning the optoelectronic properties of Metallo-diphenyl-bipyridine coordination chloride complex |
| title_sort | tuning the optoelectronic properties of metallo diphenyl bipyridine coordination chloride complex |
| topic | diphenyl-bipyridine complexes organic molecules chloride complex metal density functional theory calculations absorption spectra electronic properties |
| url | https://ijpr.iut.ac.ir/article_3296_8cc2ab62ff814141ac8aa142cdd72f88.pdf |
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