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Publication
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| Title of Article |
Structural, Optical, Electronic and Magnetic Properties
of Fe-Doped ZnO Nanoparticles Synthesized by Combustion
Method and First-Principle Calculation |
| Date of Acceptance |
13 August 2016 |
| Journal |
| Title of Journal |
Journal of Superconductivity and Novel Magnetism |
| Standard |
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| Institute of Journal |
Springer US |
| ISBN/ISSN |
ISSN: 1557-1939 (Print) 1557-1947 (Online) |
| Volume |
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| Issue |
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| Month |
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| Year of Publication |
2016 |
| Page |
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| Abstract |
In this work, pure and Fe-doped ZnO were investigated in both experimental and theoretical aspects. The
Zn1-xFexO(x =0.000, 0.0625, and 0.125) nanoparticles were prepared by a combustion method. The crystal structures were characterized by the X-ray diffraction
(XRD) and selected area electron diffraction (SAED) analysis, morphology by the scanning electron microscope
(SEM) and transmission electron microscopy (TEM) techniques, elemental analysis or chemical characterization by
energy-dispersive X-ray spectroscopy (EDS or EDX), magnetic behavior by vibrating sample magnetometer (VSM),
and optical band gap by ultraviolet-visible (UV-Vis) spectroscopy. In the first principle calculation, the structural
properties, density of states (DOS), electronic band structure, and magnetic property of pure ZnO and Zn
1-xFexO
have been investigated by means of density functional theory with local density approximation (LDA), general gradient approximation (GGA), as well as LDA and GGA with
Hubbard model scheme (LDA+U and GGA+U), packaged in the Vienna Ab initio Simulation Package (VASP). The calculation was performed using self-consistent projected augmented plane wave (PAW). The zinc oxide was
modeled using 2×2×2 super-cell in ideal hexagonal
wurtzite structure. The prepared samples of pure ZnO and
Zn1-xFexO with iron concentration of 6.25 and 12.5 % by
mole have a phase of the hexagonal wurtzite structure with
particle size in nanometer scale. The calculation results indicate that the pure ZnO has direct energy band gap of 2.24 eV
for GGA+U calculation in the scheme of Perdew–Burke–
Ernzerh of PBE, which are underestimated when compared
to the results from the experiment part, Eg =.17 eV.
The calculated magnetic dipole moments of the Zn1-xFexO
when the iron contents (x) are 0.000, 0.0625, and 0.125
equal to 0.00, 3.91, and 7.83μb respectively. The density
of states of dopant systems shows an intermediate band
from d orbital of iron atoms located near the valence band.
This indicates that small amount of doped iron engineers
the band structure. These results show that the doped iron
atoms seem to play an important role for the appearance of
intermediate band and magnetism. |
| Keyword |
Diluted magnetic semiconductor, Fe-doped ZnO, Spintronics |
| Author |
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| Reviewing Status |
มีผู้ประเมินอิสระ |
| Status |
ตีพิมพ์แล้ว |
| Level of Publication |
นานาชาติ |
| citation |
false |
| Part of thesis |
true |
| Attach file |
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| Citation |
0
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Journal Publication
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