Influence of Vanadium substitution on electronic, thermoelectric and optical response of Cu2O

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Abstract Cu2O semiconductor attained much research interest due to excellent electronic and optical response. In this work, Vanadium-doped Cu2O compositions were studied for electronic, thermoelectric, and optical response using density functional theory. The thin films were experimentally fabricated using the chemically derived spin coating method. The x-ray diffraction analysis revealed the growth of crystalline thin films with cubic structure having space-group 224-Pn-3m. The scanning electron micrographs exhibit the uniform grain growth with well-defined grain boundaries for pure Cu2O films. Density of states spectra display the maxima for O-2p and Cu-3d while V-3d states occupied the conduction band. The value of the experimental band gap for pure Cu2O is estimated as 2.02 eV and found to decrease with V-doping. The Seebeck coefficient and specific heat are found to increase with the increment in V-doping content due to thermal fluctuations. A steady increase is observed in real epsilon with the increase in energy and dopant concentration.

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