Optoelectronical Properties of a Metalloid-Doped B12N12 Nano-Cage
Abstract: The opteoelectronical properties of B12N12 nano-cage was investigated in thepresent of some metals by density functional theory (DFT). After the adsorption of atoxic molecule with all complexes, the electronic properties in B11GeN12 nano-cagewere significantly increased. The UV-Vis adsorpt...
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| Format: | Article |
| Language: | English |
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Islamic Azad University, Marvdasht Branch
2020-02-01
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| Series: | Journal of Optoelectronical Nanostructures |
| Subjects: | |
| Online Access: | https://jopn.marvdasht.iau.ir/article_4036_aa36c43386442ef0b5060fb352c80cc0.pdf |
| _version_ | 1797740762346029056 |
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| author | elham tazikeh fatemeh azimi fariborz kaveh majid monajemi |
| author_facet | elham tazikeh fatemeh azimi fariborz kaveh majid monajemi |
| author_sort | elham tazikeh |
| collection | DOAJ |
| description | Abstract: The opteoelectronical properties of B12N12 nano-cage was investigated in thepresent of some metals by density functional theory (DFT). After the adsorption of atoxic molecule with all complexes, the electronic properties in B11GeN12 nano-cagewere significantly increased. The UV-Vis adsorption and Infrared spectroscopy ofcyanogen chloride over the B11GeN12 have been performed by the time-dependentdensity functional theory (TD-DFT). The increasing of λmax values from the pristineB12N12 to B11GeN12, reveals that B11GeN12 nano-cages can be a suitable structure asoptic sensor for this gas detection. Overall, Because of the crystalline defect, Symmetrydisruption and the changes in the degree of polarization, the semiconductor propertyaffects these nano-cage systems. Finally, the changes of energy of gap (Eg) with asignificant charge transfer from this gas to Ge-doped nano-cage, which lead to changesof conductance of it and render this kind of system sufficient for gas detection. |
| first_indexed | 2024-03-12T14:17:04Z |
| format | Article |
| id | doaj.art-01d941f2efdf4f34a9b9584e29bc45a6 |
| institution | Directory Open Access Journal |
| issn | 2423-7361 2538-2489 |
| language | English |
| last_indexed | 2024-03-12T14:17:04Z |
| publishDate | 2020-02-01 |
| publisher | Islamic Azad University, Marvdasht Branch |
| record_format | Article |
| series | Journal of Optoelectronical Nanostructures |
| spelling | doaj.art-01d941f2efdf4f34a9b9584e29bc45a62023-08-20T05:00:39ZengIslamic Azad University, Marvdasht BranchJournal of Optoelectronical Nanostructures2423-73612538-24892020-02-01511011204036Optoelectronical Properties of a Metalloid-Doped B12N12 Nano-Cageelham tazikeh0fatemeh azimi1fariborz kaveh2majid monajemi3Department of Chemistry, Gorgan Branch, Islamic Azad University, Gorgan, IranDepartment of Chemistry, Gorgan Branch, Islamic Azad University, Gorgan, IranDepartment of Chemistry, Gorgan Branch, Islamic Azad University, Gorgan, IranDepartment of chemical engineering, Central Tehran Branch, Islamic Azad University, Tehran, IranAbstract: The opteoelectronical properties of B12N12 nano-cage was investigated in thepresent of some metals by density functional theory (DFT). After the adsorption of atoxic molecule with all complexes, the electronic properties in B11GeN12 nano-cagewere significantly increased. The UV-Vis adsorption and Infrared spectroscopy ofcyanogen chloride over the B11GeN12 have been performed by the time-dependentdensity functional theory (TD-DFT). The increasing of λmax values from the pristineB12N12 to B11GeN12, reveals that B11GeN12 nano-cages can be a suitable structure asoptic sensor for this gas detection. Overall, Because of the crystalline defect, Symmetrydisruption and the changes in the degree of polarization, the semiconductor propertyaffects these nano-cage systems. Finally, the changes of energy of gap (Eg) with asignificant charge transfer from this gas to Ge-doped nano-cage, which lead to changesof conductance of it and render this kind of system sufficient for gas detection.https://jopn.marvdasht.iau.ir/article_4036_aa36c43386442ef0b5060fb352c80cc0.pdfb12n12 nano-cageopteoelectronical propertiesir and uv-vis spectroscopiestd-dft method |
| spellingShingle | elham tazikeh fatemeh azimi fariborz kaveh majid monajemi Optoelectronical Properties of a Metalloid-Doped B12N12 Nano-Cage Journal of Optoelectronical Nanostructures b12n12 nano-cage opteoelectronical properties ir and uv-vis spectroscopies td-dft method |
| title | Optoelectronical Properties of a Metalloid-Doped B12N12 Nano-Cage |
| title_full | Optoelectronical Properties of a Metalloid-Doped B12N12 Nano-Cage |
| title_fullStr | Optoelectronical Properties of a Metalloid-Doped B12N12 Nano-Cage |
| title_full_unstemmed | Optoelectronical Properties of a Metalloid-Doped B12N12 Nano-Cage |
| title_short | Optoelectronical Properties of a Metalloid-Doped B12N12 Nano-Cage |
| title_sort | optoelectronical properties of a metalloid doped b12n12 nano cage |
| topic | b12n12 nano-cage opteoelectronical properties ir and uv-vis spectroscopies td-dft method |
| url | https://jopn.marvdasht.iau.ir/article_4036_aa36c43386442ef0b5060fb352c80cc0.pdf |
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