First-principles calculation on electronic properties of zinc oxide by zinc 13air system
First-principles calculations are performed to study the electronic properties of zinc oxide (ZnO) formed on an anode after discharging a Zn 13air system. Prior to calculation, the ZnO is characterised by X-ray diffraction using Rietveld refinement. Diffracted patterns proved the formation of sin...
| Main Authors: | , , , , , , |
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| Format: | Article |
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Elsevier
2017
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| Online Access: | http://eprints.usm.my/36965/ |
| _version_ | 1848878058367352832 |
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| author | Mohamad, Ahmad Azmin Hassan, Muhammad Syafiq Yaakob, Muhamad Kamil Mohamad Taib, Mohamad Fariz Badrudin, Fadhlul Wafi Hassan, Oskar Hasdinor Yahya, Muhd Zu Azhan |
| author_facet | Mohamad, Ahmad Azmin Hassan, Muhammad Syafiq Yaakob, Muhamad Kamil Mohamad Taib, Mohamad Fariz Badrudin, Fadhlul Wafi Hassan, Oskar Hasdinor Yahya, Muhd Zu Azhan |
| author_sort | Mohamad, Ahmad Azmin |
| building | USM Institutional Repository |
| collection | Online Access |
| description | First-principles calculations are performed to study the electronic properties of zinc
oxide (ZnO) formed on an anode after discharging a Zn 13air system. Prior to calculation, the
ZnO is characterised by X-ray diffraction using Rietveld refinement. Diffracted patterns proved
the formation of single phase ZnO, while Rietveld analysis shows that the ZnO has a hexagonal
wurtzite structure with lattice parameters, a= 3.244 and c =5.199 A � . Geometry optimisation of
the hexagonal wurtzite structure of the ZnO is performed using various exchange 13correlation
energy functionals. The local density approximation functional method is used to explain the structure,
electronic band structure and density of state properties of hexagonal ZnO. The calculated
energy band gap was 0.75 eV while the density of states reveals that the O 2p (the top valence band)
and Zn 4s (the bottom conduction band) states domination. |
| first_indexed | 2025-11-15T17:25:18Z |
| format | Article |
| id | usm-36965 |
| institution | Universiti Sains Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-15T17:25:18Z |
| publishDate | 2017 |
| publisher | Elsevier |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | usm-369652017-10-06T00:52:15Z http://eprints.usm.my/36965/ First-principles calculation on electronic properties of zinc oxide by zinc 13air system Mohamad, Ahmad Azmin Hassan, Muhammad Syafiq Yaakob, Muhamad Kamil Mohamad Taib, Mohamad Fariz Badrudin, Fadhlul Wafi Hassan, Oskar Hasdinor Yahya, Muhd Zu Azhan TN1-997 Mining engineering. Metallurgy First-principles calculations are performed to study the electronic properties of zinc oxide (ZnO) formed on an anode after discharging a Zn 13air system. Prior to calculation, the ZnO is characterised by X-ray diffraction using Rietveld refinement. Diffracted patterns proved the formation of single phase ZnO, while Rietveld analysis shows that the ZnO has a hexagonal wurtzite structure with lattice parameters, a= 3.244 and c =5.199 A � . Geometry optimisation of the hexagonal wurtzite structure of the ZnO is performed using various exchange 13correlation energy functionals. The local density approximation functional method is used to explain the structure, electronic band structure and density of state properties of hexagonal ZnO. The calculated energy band gap was 0.75 eV while the density of states reveals that the O 2p (the top valence band) and Zn 4s (the bottom conduction band) states domination. Elsevier 2017-07 Article PeerReviewed Mohamad, Ahmad Azmin and Hassan, Muhammad Syafiq and Yaakob, Muhamad Kamil and Mohamad Taib, Mohamad Fariz and Badrudin, Fadhlul Wafi and Hassan, Oskar Hasdinor and Yahya, Muhd Zu Azhan (2017) First-principles calculation on electronic properties of zinc oxide by zinc 13air system. Journal of King Saud University (Engineering Science), 29 (3). pp. 278-283. ISSN 1018-3639 https://doi.org/10.1016/j.jksues.2015.08.002 |
| spellingShingle | TN1-997 Mining engineering. Metallurgy Mohamad, Ahmad Azmin Hassan, Muhammad Syafiq Yaakob, Muhamad Kamil Mohamad Taib, Mohamad Fariz Badrudin, Fadhlul Wafi Hassan, Oskar Hasdinor Yahya, Muhd Zu Azhan First-principles calculation on electronic properties of zinc oxide by zinc 13air system |
| title | First-principles calculation on electronic properties
of zinc oxide by zinc 13air system |
| title_full | First-principles calculation on electronic properties
of zinc oxide by zinc 13air system |
| title_fullStr | First-principles calculation on electronic properties
of zinc oxide by zinc 13air system |
| title_full_unstemmed | First-principles calculation on electronic properties
of zinc oxide by zinc 13air system |
| title_short | First-principles calculation on electronic properties
of zinc oxide by zinc 13air system |
| title_sort | first-principles calculation on electronic properties
of zinc oxide by zinc 13air system |
| topic | TN1-997 Mining engineering. Metallurgy |
| url | http://eprints.usm.my/36965/ http://eprints.usm.my/36965/ |