Experimental and theoretical studies on structural, morphological, electronic, optical and magnetic properties of Zn1-xCuxO thin films
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Date
2021
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Abstract
Pure and copper-doped zinc oxide thin films at different contents x (Zn1-xCuxO; 0≤x ≤ 0.125) were synthesized
by sol–gel spin coating process and investigated using various techniques. All samples exhibited a polycrystalline
with wurtzite hexagonal phase, which wasn't altered and getting relaxed by Cu-doping. The grain size increased
and changed its growth mode from c-axis growth to lateral one and the surface morphology was strongly influenced
with increasing level of Cu doping. As x increased, the transparency of films was generally increased in the
visible region and the band gap energy (Eg) presented a slight shrinking, indicating that the prepared films are
suitable for use in opto-electronic applications. Ferromagnetic phase was adopted within density functional theory
corrected by Hubbard method (DFT+LDA+U) to investigate the structural, electronic, magnetic and optical
properties of pure and CZO structure. The closest Cu impurities gave the more stable configuration. Cu3d
states were distributed around Fermi level inducing a major contribution to the magnetic moment. A mix of ionic
and covalent bonding was remarked. DFT + LDA + U enhanced significantly the calculated Eg, which presented
a narrowing with x. The imaginary part of the dielectric functions presented three main peaks and their
static constants were slightly influenced by Cu doping.
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Keywords
Copper-doped zinc oxide thin films Density functional theory Ferromagnetic phase Sol-gel technique Spin coating method LDA+U approach