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Technical Note
Online Published: 30 Oct 2025
 


Optoelectronic Properties of Doped CaTiO₃ (C, N, Si and P): : A DFT Study for Photovoltaic Applications

Abdellah Bouzaid, Younes Ziat, Hamza Belkhanchi, Ayoub Koufi, Mohammed Miri, Hmad Fatihi, Charaf Laghlimi.


Abstract
This study uses density functional theory (DFT) with generalized gradient approximation (GGA) and modified Becke-Johnson potential (mBJ) to analyze the structural, electronic, and optical properties of  perovskite materials, where   indicates the number of dopant atoms at the oxygen (O) site. In this research, Y represents the elements C, N, Si, and P, which are substituted at oxygen sites with a doping concentration of x = 16%. Firstly, the structural optimization results reveal negative formation energies for both pure and doped CaTiO₃, confirming the stability. Moreover, doping with Y significantly reduces the bandgap energy compared to undoped CaTiO₃ (2.766 eV). Specifically, the band gaps for  materials (Y = C, N, Si, and P) are reduced to 0.87, 1.63, 0, and 0.6 eV respectively. In addition, doping with C and N retains the nature of the indirect band gap, with electronic transitions between the Γ and L points of the Brillouin zone, whereas doping with P results in a direct band gap. Additionally, doping with Si reduces the band gap to zero, resulting in metallic behavior. Furthermore, the Fermi level (EF) shifts towards the valence band (VB), indicating p-type semiconductor behavior for the doped systems, except , which exhibits metallic behavior.  Finally, analysis of the optical properties shows that doping increases the static dielectric constant, ε₁(0), with specific values for each dopant 7.1 for , 6.72 for , 36.63 for , and 23.69 for . Notably, doping CaTiO₃ with 16% of Y reduces the bandgap, improving optical absorption and conductivity in the visible range, making  (Y= C, N, Si, and P) a promising material for photovoltaic cells and optoelectronic applications.

Key words: CaTiO₃, Ca4Ti4O10Y2, DFT, Bulk modulus derivative, Band structure, electronic structure, optical properties


 
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How to Cite this Article
Pubmed Style

Bouzaid A, Ziat Y, Belkhanchi H, Koufi A, Miri M, Fatihi H, Laghlimi C. Optoelectronic Properties of Doped CaTiO₃ (C, N, Si and P): : A DFT Study for Photovoltaic Applications. Sol. Energy Sustain. Dev.. 2025; 14(2): 134-150.

doi:10.51646/jsesd.v14iSTR2E.982

Web Style

Bouzaid A, Ziat Y, Belkhanchi H, Koufi A, Miri M, Fatihi H, Laghlimi C. Optoelectronic Properties of Doped CaTiO₃ (C, N, Si and P): : A DFT Study for Photovoltaic Applications. https://www.jsesd.org/?mno=302658375 [Access: November 12, 2026].

doi:10.51646/jsesd.v14iSTR2E.982

AMA (American Medical Association) Style

Bouzaid A, Ziat Y, Belkhanchi H, Koufi A, Miri M, Fatihi H, Laghlimi C. Optoelectronic Properties of Doped CaTiO₃ (C, N, Si and P): : A DFT Study for Photovoltaic Applications. Sol. Energy Sustain. Dev.. 2025; 14(2): 134-150.


doi:10.51646/jsesd.v14iSTR2E.982

Vancouver/ICMJE Style

Bouzaid A, Ziat Y, Belkhanchi H, Koufi A, Miri M, Fatihi H, Laghlimi C. Optoelectronic Properties of Doped CaTiO₃ (C, N, Si and P): : A DFT Study for Photovoltaic Applications. Sol. Energy Sustain. Dev.. (2025), [cited November 12, 2026]; 14(2): 134-150.


doi:10.51646/jsesd.v14iSTR2E.982

Harvard Style

Bouzaid, A., Ziat, . Y., Belkhanchi, . H., Koufi, . A., Miri, . M., Fatihi, . H. & Laghlimi, . C. (2025) Optoelectronic Properties of Doped CaTiO₃ (C, N, Si and P): : A DFT Study for Photovoltaic Applications. Sol. Energy Sustain. Dev., 14 (2), 134-150.


doi:10.51646/jsesd.v14iSTR2E.982

Turabian Style

Bouzaid, Abdellah, Younes Ziat, Hamza Belkhanchi, Ayoub Koufi, Mohammed Miri, Hmad Fatihi, and Charaf Laghlimi. 2025. Optoelectronic Properties of Doped CaTiO₃ (C, N, Si and P): : A DFT Study for Photovoltaic Applications. Solar Energy and Sustainable Development, 14 (2), 134-150.


doi:10.51646/jsesd.v14iSTR2E.982

Chicago Style

Bouzaid, Abdellah, Younes Ziat, Hamza Belkhanchi, Ayoub Koufi, Mohammed Miri, Hmad Fatihi, and Charaf Laghlimi. "Optoelectronic Properties of Doped CaTiO₃ (C, N, Si and P): : A DFT Study for Photovoltaic Applications." Solar Energy and Sustainable Development 14 (2025), 134-150.


doi:10.51646/jsesd.v14iSTR2E.982

MLA (The Modern Language Association) Style

Bouzaid, Abdellah, Younes Ziat, Hamza Belkhanchi, Ayoub Koufi, Mohammed Miri, Hmad Fatihi, and Charaf Laghlimi. "Optoelectronic Properties of Doped CaTiO₃ (C, N, Si and P): : A DFT Study for Photovoltaic Applications." Solar Energy and Sustainable Development 14.2 (2025), 134-150. Print.


doi:10.51646/jsesd.v14iSTR2E.982

APA (American Psychological Association) Style

Bouzaid, A., Ziat, . Y., Belkhanchi, . H., Koufi, . A., Miri, . M., Fatihi, . H. & Laghlimi, . C. (2025) Optoelectronic Properties of Doped CaTiO₃ (C, N, Si and P): : A DFT Study for Photovoltaic Applications. Solar Energy and Sustainable Development, 14 (2), 134-150.


doi:10.51646/jsesd.v14iSTR2E.982

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