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Technical Note
Online Published: 26 Sep 2025
 


DFT Approach for Improving the Electronic and Optical Properties of Kznf3 Perovskite:: Impact of Copper Doping

Noureddine Noureddine, Younes Ziat, Hamza Belkhanchi, Ayoub Koufi.


Abstract
This study investigates the structural, electronic and optical properties of cubic perovskite KZnF3, in its pure state and doped with copper (Cu) at a concentration of 12.5%, using the full-potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT) which is implemented in the Wien2k code. Density-of-state (DOS) analysis reveals that doping significantly alters electronic properties, notably through the emergence of 3d-Cu impurity states near the Fermi level, resulting in a shift towards the valence band and a decrease of the band gap to 2.72 eV. Optical properties were also analyzed through dielectric functions (real and imaginary parts), absorption coefficient, optical conductivity, refractive index and reflectivity. Cu doping enhances absorption in the visible spectrum, increases electron polarization and optimizes charge carrier mobility, boosting the material's performance in optoelectronic devices. These results highlight the key role of doping in engineering perovskite properties for advanced applications, including photovoltaic technologies, optical sensors and next-generation electronic systems.


 
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How to Cite this Article
Pubmed Style

Noureddine N, Ziat Y, Belkhanchi H, Koufi A. DFT Approach for Improving the Electronic and Optical Properties of Kznf3 Perovskite:: Impact of Copper Doping. Sol. Energy Sustain. Dev.. 2025; 14(2): 51-66.

doi:10.51646/jsesd.v14iSTR2E.798

Web Style

Noureddine N, Ziat Y, Belkhanchi H, Koufi A. DFT Approach for Improving the Electronic and Optical Properties of Kznf3 Perovskite:: Impact of Copper Doping. https://www.jsesd.org/?mno=302658366 [Access: November 11, 2026].

doi:10.51646/jsesd.v14iSTR2E.798

AMA (American Medical Association) Style

Noureddine N, Ziat Y, Belkhanchi H, Koufi A. DFT Approach for Improving the Electronic and Optical Properties of Kznf3 Perovskite:: Impact of Copper Doping. Sol. Energy Sustain. Dev.. 2025; 14(2): 51-66.


doi:10.51646/jsesd.v14iSTR2E.798

Vancouver/ICMJE Style

Noureddine N, Ziat Y, Belkhanchi H, Koufi A. DFT Approach for Improving the Electronic and Optical Properties of Kznf3 Perovskite:: Impact of Copper Doping. Sol. Energy Sustain. Dev.. (2025), [cited November 11, 2026]; 14(2): 51-66.


doi:10.51646/jsesd.v14iSTR2E.798

Harvard Style

Noureddine, N., Ziat, . Y., Belkhanchi, . H. & Koufi, . A. (2025) DFT Approach for Improving the Electronic and Optical Properties of Kznf3 Perovskite:: Impact of Copper Doping. Sol. Energy Sustain. Dev., 14 (2), 51-66.


doi:10.51646/jsesd.v14iSTR2E.798

Turabian Style

Noureddine, Noureddine, Younes Ziat, Hamza Belkhanchi, and Ayoub Koufi. 2025. DFT Approach for Improving the Electronic and Optical Properties of Kznf3 Perovskite:: Impact of Copper Doping. Solar Energy and Sustainable Development, 14 (2), 51-66.


doi:10.51646/jsesd.v14iSTR2E.798

Chicago Style

Noureddine, Noureddine, Younes Ziat, Hamza Belkhanchi, and Ayoub Koufi. "DFT Approach for Improving the Electronic and Optical Properties of Kznf3 Perovskite:: Impact of Copper Doping." Solar Energy and Sustainable Development 14 (2025), 51-66.


doi:10.51646/jsesd.v14iSTR2E.798

MLA (The Modern Language Association) Style

Noureddine, Noureddine, Younes Ziat, Hamza Belkhanchi, and Ayoub Koufi. "DFT Approach for Improving the Electronic and Optical Properties of Kznf3 Perovskite:: Impact of Copper Doping." Solar Energy and Sustainable Development 14.2 (2025), 51-66. Print.


doi:10.51646/jsesd.v14iSTR2E.798

APA (American Psychological Association) Style

Noureddine, N., Ziat, . Y., Belkhanchi, . H. & Koufi, . A. (2025) DFT Approach for Improving the Electronic and Optical Properties of Kznf3 Perovskite:: Impact of Copper Doping. Solar Energy and Sustainable Development, 14 (2), 51-66.


doi:10.51646/jsesd.v14iSTR2E.798

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