Structural, magnetic and polar effects in R-doped ZnO (R = Co, Cr, Cu and V): Study of first principles

This work reports the first-principles calculations, which describe the structural, magnetic and polar properties of different supercells of ZnO and R-doped ZnO (R = Co2+, Cr2+, Cu2+ and V2+). Here the Hubbard approximation was applied in 3d orbitals of some transition metals and in the O-2p, allowi...

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Bibliographic Details
Published in:Materials chemistry and physics 2022-03, Vol.279, p.125733, Article 125733
Main Authors: Martínez-Aguilar, E., Hmŏk, H'Linh, Herrera, O. Raymond, Betancourt, I., López-Juárez, Rigoberto
Format: Article
Language:English
Subjects:
Approximation
Chromium
Cobalt
Copper
Doped zinc-oxide
Doping
Energy gap
Ferromagnetism
First principles
First-principles calculations
Magnetic properties
Magnetization
Mathematical analysis
Multifunctional materials
Spontaneous polarization
Transition metals
Zinc oxide
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Summary:This work reports the first-principles calculations, which describe the structural, magnetic and polar properties of different supercells of ZnO and R-doped ZnO (R = Co2+, Cr2+, Cu2+ and V2+). Here the Hubbard approximation was applied in 3d orbitals of some transition metals and in the O-2p, allowing a more realistic approximation of the bandgap and the magnetic properties. The results show a reduction in the bandgap for all doping, from 3.07 eV for ZnO to 1.94 when ZnO is doped with Cu. In turn, the density of states is calculated and ferromagnetic states are induced by unpaired electrons in the transition metals. On the other hand, the ZnO polar state is caused by the relative displacement of ions along the c-axis, and the maximum polarization is observed in V-doped ZnO, which is associated with the decrease in the degree of covalence of ZnO. Thus, simple doping can produce magnetic and polar states, opening up a range of possibilities in the field of multifunctional materials. •Magnetic and polar effects in ZnO structure doped with Co, V, Cr, and Cu.•Ferromagnetic states in Cr-doped ZnO are produced by unpaired electrons in the transition metals.•Polarization value of 84.76 μC/cm2 for V doped ZnO.
ISSN:0254-0584
1879-3312
DOI:10.1016/j.matchemphys.2022.125733