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...
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| Main Authors: | , , , , , , |
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| Format: | Article |
| Published: |
Elsevier
2017
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| Subjects: | |
| Online Access: | http://eprints.usm.my/36965/ https://doi.org/10.1016/j.jksues.2015.08.002 |
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| Summary: | 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. |
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