DFT studies of structural, electronic and optical properties of (5, 5) armchair magnesium oxide nanotubes (MgONTs)
Due to high demand for smart materials for use in optoelectronic systems, many experimental studies were carried out on nano systems of magnesium oxide (MgO) such as magnesium nano-wires, magnesium oxide nanoparticles. However, there were reported lack of investigating the electronic and optical res...
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| Format: | Article |
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Elsevier
2023
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| Online Access: | http://eprints.sunway.edu.my/2246/ |
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| author | Itas, Yahaya Saadu Suleiman, Abdussalam Balarabe Ndikilar, Chifu E. Lawal, Abdullahi Razali, Razif Idowu, Ismail Ibrahim Khandaker, Mayeen Uddin * |
| author_facet | Itas, Yahaya Saadu Suleiman, Abdussalam Balarabe Ndikilar, Chifu E. Lawal, Abdullahi Razali, Razif Idowu, Ismail Ibrahim Khandaker, Mayeen Uddin * |
| author_sort | Itas, Yahaya Saadu |
| building | SU Institutional Repository |
| collection | Online Access |
| description | Due to high demand for smart materials for use in optoelectronic systems, many experimental studies were carried out on nano systems of magnesium oxide (MgO) such as magnesium nano-wires, magnesium oxide nanoparticles. However, there were reported lack of investigating the electronic and optical response of the nanotube form of MgO across chirality geometry and anisotropic directions. Furthermore experimental studies revealed the properties without taking account in to the chiral effects. Studies of the optoelectronic properties of magnesium oxide nanotubes were not done either experimentally or theoretically. In order to bridge this gap, this work starts with investigating the structural electronic and optical properties of armchair single walled magnesium oxide nanotubes (SWMgONT) on one of the armchair chirality. Calculations were scoped on (5, 5) armchair MgONT with varying inner diameter of 4.2 and 4.5 Å respectively. Although the nanotube is stable in both diameter configurations, MgONT with diameter of 4.5 Å was found be more stable. Studies of the electronic band structure of the 0.62 eV for (5, 5) SWMgONT which is consistent with the experimental values reported. Results from the imaginary dielectric revealed that it becomes transparent above 17.5 eV, Peaks in the energy loss curve are related to intra-band excitations, such that large peaks are associated with Plasmon energy. Based on the values of the first bound excitons (electron-hole) obtained, it can be concluded that (5, 5) SWMgONT is a promising candidate for solar cells and near infrared opto-electronic applications such as biomedical imaging, gas sensing and optical communication. |
| first_indexed | 2025-11-14T21:20:09Z |
| format | Article |
| id | sunway-2246 |
| institution | Sunway University |
| institution_category | Local University |
| last_indexed | 2025-11-14T21:20:09Z |
| publishDate | 2023 |
| publisher | Elsevier |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | sunway-22462023-06-16T00:03:11Z http://eprints.sunway.edu.my/2246/ DFT studies of structural, electronic and optical properties of (5, 5) armchair magnesium oxide nanotubes (MgONTs) Itas, Yahaya Saadu Suleiman, Abdussalam Balarabe Ndikilar, Chifu E. Lawal, Abdullahi Razali, Razif Idowu, Ismail Ibrahim Khandaker, Mayeen Uddin * QC Physics QD Chemistry Due to high demand for smart materials for use in optoelectronic systems, many experimental studies were carried out on nano systems of magnesium oxide (MgO) such as magnesium nano-wires, magnesium oxide nanoparticles. However, there were reported lack of investigating the electronic and optical response of the nanotube form of MgO across chirality geometry and anisotropic directions. Furthermore experimental studies revealed the properties without taking account in to the chiral effects. Studies of the optoelectronic properties of magnesium oxide nanotubes were not done either experimentally or theoretically. In order to bridge this gap, this work starts with investigating the structural electronic and optical properties of armchair single walled magnesium oxide nanotubes (SWMgONT) on one of the armchair chirality. Calculations were scoped on (5, 5) armchair MgONT with varying inner diameter of 4.2 and 4.5 Å respectively. Although the nanotube is stable in both diameter configurations, MgONT with diameter of 4.5 Å was found be more stable. Studies of the electronic band structure of the 0.62 eV for (5, 5) SWMgONT which is consistent with the experimental values reported. Results from the imaginary dielectric revealed that it becomes transparent above 17.5 eV, Peaks in the energy loss curve are related to intra-band excitations, such that large peaks are associated with Plasmon energy. Based on the values of the first bound excitons (electron-hole) obtained, it can be concluded that (5, 5) SWMgONT is a promising candidate for solar cells and near infrared opto-electronic applications such as biomedical imaging, gas sensing and optical communication. Elsevier 2023-05 Article PeerReviewed Itas, Yahaya Saadu and Suleiman, Abdussalam Balarabe and Ndikilar, Chifu E. and Lawal, Abdullahi and Razali, Razif and Idowu, Ismail Ibrahim and Khandaker, Mayeen Uddin * (2023) DFT studies of structural, electronic and optical properties of (5, 5) armchair magnesium oxide nanotubes (MgONTs). Physica E: Low-dimensional Systems and Nanostructures, 149. ISSN 1873-1759 https://doi.org/10.1016/j.physe.2023.115657 10.1016/j.physe.2023.115657 |
| spellingShingle | QC Physics QD Chemistry Itas, Yahaya Saadu Suleiman, Abdussalam Balarabe Ndikilar, Chifu E. Lawal, Abdullahi Razali, Razif Idowu, Ismail Ibrahim Khandaker, Mayeen Uddin * DFT studies of structural, electronic and optical properties of (5, 5) armchair magnesium oxide nanotubes (MgONTs) |
| title | DFT studies of structural, electronic and optical properties of (5, 5) armchair magnesium oxide nanotubes (MgONTs) |
| title_full | DFT studies of structural, electronic and optical properties of (5, 5) armchair magnesium oxide nanotubes (MgONTs) |
| title_fullStr | DFT studies of structural, electronic and optical properties of (5, 5) armchair magnesium oxide nanotubes (MgONTs) |
| title_full_unstemmed | DFT studies of structural, electronic and optical properties of (5, 5) armchair magnesium oxide nanotubes (MgONTs) |
| title_short | DFT studies of structural, electronic and optical properties of (5, 5) armchair magnesium oxide nanotubes (MgONTs) |
| title_sort | dft studies of structural, electronic and optical properties of (5, 5) armchair magnesium oxide nanotubes (mgonts) |
| topic | QC Physics QD Chemistry |
| url | http://eprints.sunway.edu.my/2246/ http://eprints.sunway.edu.my/2246/ http://eprints.sunway.edu.my/2246/ |