First-principles calculation on electronic properties of zinc oxide by zinc–air system

First-principles calculation on electronic properties of zinc oxide by zinc–air system

First-principles calculations are performed to study the electronic properties of zinc oxide (ZnO) formed on an anode after discharging a Zn–air system. Prior to calculation, the ZnO is characterised by X-ray diffraction using Rietveld refinement. Diffracted patterns proved the formation of single p...

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Bibliographic Details
Main Authors: Badrudin, F.W (Author), Hassan, M.S (Author), Hassan, O.H (Author), Mohamad, A.A (Author), Taib, M.F.M (Author), Yaakob, M.K (Author), Yahya, M.Z.A (Author)
Format: Article
Language:English
Published: King Saud University 2017
Subjects:
Calculations
Correlation energy functionals
Density functional theory
Density of state
Electronic band structure
Electronic properties
Energy gap
First-principles calculation
Functional methods
Hexagonal wurtzite structure
II-VI semiconductors
Local density approximation
Optimisations
Rietveld analysis
Rietveld refinement
Zinc oxide
Zinc oxide (ZnO)
Zinc sulfide
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