Insights into the Electronic, Optical, and Anti-Corrosion Properties of Two-Dimensional ZnO: First-Principles Study
The electronic, optical, and anticorrosion properties of planer ZnO crystal and quantum dots are explored using density functional theory calculations. The calculations for the finite ZnO quantum dots were performed in Gaussian 16 using the B3LYP/6-31g level of theory. The periodic calculations were...
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MDPI AG
2024-02-01
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| author | Fatma Abd Elwahab Nahed H. Teleb Hazem Abdelsalam Omar H. Abd-Elkader Qinfang Zhang |
| author_facet | Fatma Abd Elwahab Nahed H. Teleb Hazem Abdelsalam Omar H. Abd-Elkader Qinfang Zhang |
| author_sort | Fatma Abd Elwahab |
| collection | DOAJ |
| description | The electronic, optical, and anticorrosion properties of planer ZnO crystal and quantum dots are explored using density functional theory calculations. The calculations for the finite ZnO quantum dots were performed in Gaussian 16 using the B3LYP/6-31g level of theory. The periodic calculations were carried out using VASP with the plane wave basis set and the PBE functional. The subsequent band structure calculations were performed using the hybrid B3LYP functional that shows accurate results and is also consistent with the finite calculations. The considered ZnO nanodots have planer hexagonal shapes with zigzag and armchair terminations. The binding energy calculations show that both structures are stable with negligible deformation at the edges. The ZnO nanodots are semiconductors with a moderate energy gap that decreases when increasing the size, making them potential materials for anticorrosion applications. The values of the electronic energy gaps of ZnO nanodots are confirmed by their UV-Vis spectra, with a wide optical energy gap for the small structures. Additionally, the calculated positive fraction of transferred electrons implies that electron transfer occurs from the inhibitor (ZnO) to the metal surface to passivate their vacant d-orbitals, and eventually prevent corrosion. The best anti-corrosion performance was observed in the periodic ZnO crystal with a suitable energy gap, electronegativity, and fraction of electron transfer. The effects of size and periodicity on the electronic and anticorrosion properties are also here investigated. The findings show that the anticorrosion properties were significantly enhanced by increasing the size of the quantum dot. Periodic ZnO crystals with an appropriate energy gap, electronegativity, and fraction of electron transfer exhibited the optimum anticorrosion performance. Thus, the preferable energy gap in addition to the most promising anticorrosion parameters imply that the monolayer ZnO is a potential candidate for coating and corrosion inhibitors. |
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| language | English |
| last_indexed | 2024-03-07T22:36:40Z |
| publishDate | 2024-02-01 |
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| series | Crystals |
| spelling | doaj.art-983c2f76e10a426e9946b3d22140989e2024-02-23T15:13:17ZengMDPI AGCrystals2073-43522024-02-0114217910.3390/cryst14020179Insights into the Electronic, Optical, and Anti-Corrosion Properties of Two-Dimensional ZnO: First-Principles StudyFatma Abd Elwahab0Nahed H. Teleb1Hazem Abdelsalam2Omar H. Abd-Elkader3Qinfang Zhang4Solar and Space Research Department, National Research Institute of Astronomy and Geophysics (NRIAG), Helwan, Cairo 11421, EgyptSchool of Materials Science and Engineering, Yancheng Institute of Technology, Yancheng 224051, ChinaSchool of Materials Science and Engineering, Yancheng Institute of Technology, Yancheng 224051, ChinaDepartment of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaSchool of Materials Science and Engineering, Yancheng Institute of Technology, Yancheng 224051, ChinaThe electronic, optical, and anticorrosion properties of planer ZnO crystal and quantum dots are explored using density functional theory calculations. The calculations for the finite ZnO quantum dots were performed in Gaussian 16 using the B3LYP/6-31g level of theory. The periodic calculations were carried out using VASP with the plane wave basis set and the PBE functional. The subsequent band structure calculations were performed using the hybrid B3LYP functional that shows accurate results and is also consistent with the finite calculations. The considered ZnO nanodots have planer hexagonal shapes with zigzag and armchair terminations. The binding energy calculations show that both structures are stable with negligible deformation at the edges. The ZnO nanodots are semiconductors with a moderate energy gap that decreases when increasing the size, making them potential materials for anticorrosion applications. The values of the electronic energy gaps of ZnO nanodots are confirmed by their UV-Vis spectra, with a wide optical energy gap for the small structures. Additionally, the calculated positive fraction of transferred electrons implies that electron transfer occurs from the inhibitor (ZnO) to the metal surface to passivate their vacant d-orbitals, and eventually prevent corrosion. The best anti-corrosion performance was observed in the periodic ZnO crystal with a suitable energy gap, electronegativity, and fraction of electron transfer. The effects of size and periodicity on the electronic and anticorrosion properties are also here investigated. The findings show that the anticorrosion properties were significantly enhanced by increasing the size of the quantum dot. Periodic ZnO crystals with an appropriate energy gap, electronegativity, and fraction of electron transfer exhibited the optimum anticorrosion performance. Thus, the preferable energy gap in addition to the most promising anticorrosion parameters imply that the monolayer ZnO is a potential candidate for coating and corrosion inhibitors.https://www.mdpi.com/2073-4352/14/2/179two dimensional ZnOquantum dotsperiodic latticeDFTelectronic and optical propertiesanticorrosion properties |
| spellingShingle | Fatma Abd Elwahab Nahed H. Teleb Hazem Abdelsalam Omar H. Abd-Elkader Qinfang Zhang Insights into the Electronic, Optical, and Anti-Corrosion Properties of Two-Dimensional ZnO: First-Principles Study Crystals two dimensional ZnO quantum dots periodic lattice DFT electronic and optical properties anticorrosion properties |
| title | Insights into the Electronic, Optical, and Anti-Corrosion Properties of Two-Dimensional ZnO: First-Principles Study |
| title_full | Insights into the Electronic, Optical, and Anti-Corrosion Properties of Two-Dimensional ZnO: First-Principles Study |
| title_fullStr | Insights into the Electronic, Optical, and Anti-Corrosion Properties of Two-Dimensional ZnO: First-Principles Study |
| title_full_unstemmed | Insights into the Electronic, Optical, and Anti-Corrosion Properties of Two-Dimensional ZnO: First-Principles Study |
| title_short | Insights into the Electronic, Optical, and Anti-Corrosion Properties of Two-Dimensional ZnO: First-Principles Study |
| title_sort | insights into the electronic optical and anti corrosion properties of two dimensional zno first principles study |
| topic | two dimensional ZnO quantum dots periodic lattice DFT electronic and optical properties anticorrosion properties |
| url | https://www.mdpi.com/2073-4352/14/2/179 |
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