Effect of strontium doping on structural, electronic, and optical properties of Cu2O by comparative analysis of DFT and experimental studies

This study explores the effects of strontium doping on the electronic, structural, and optical properties of Cu2O thin films using a hybrid approach. Density functional theory was employed to support the experimental results. The DFT model optimized the calculation of the total density of states whi...

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Bibliographic Details
Published in:Ceramics international Vol. 51; no. 23; pp. 39269 - 39278
Main Authors: Tahir Malik, Muhammad Kamran, Fakhr-e-Alam, M., Ullah, Farman, Ramay, Shahid M., Saleem, Murtaza
Format: Journal Article
Language:English
Published: Elsevier Ltd 01.09.2025
Subjects:
Cu2O
Electronic properties
Optical properties
Structural properties
Electronic properties
Optical properties
Structural properties
Cu2O
ISSN:0272-8842
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Summary:This study explores the effects of strontium doping on the electronic, structural, and optical properties of Cu2O thin films using a hybrid approach. Density functional theory was employed to support the experimental results. The DFT model optimized the calculation of the total density of states which further revealed that the valence band predominantly consists of Cu-d and O-p orbitals, whereas a major contribution to the conduction band was made by Sr-d states. The structural variations induced by Sr doping, like changes in crystallite size, peak intensity, and defect, were examined using X-ray diffraction analysis. Field emission scanning electron microscopy indicated significant changes in grain shape and size with increasing Sr content. Optical properties were analyzed to demonstrate the effect of Sr doping, by simulation and experimentally using spectroscopic ellipsometry. A considerable decrease in band gap was observed as 2.25 eV for un-doped and 1.69 eV for maximum Sr-doped composition. A combined analysis of both theoretical and experimental studies has shown how Sr doping changes Cu2O properties and makes it a reliable material for optoelectronic and photovoltaic applications.
ISSN:0272-8842
DOI:10.1016/j.ceramint.2025.06.164