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

doi:10.51646/jsesd.v14iSTR2E.982

Authors

Abdellah Bouzaid Engineering and Applied Physics Team (EAPT), Superior School of Technology, Sultan Moulay Slimane University, Beni Mellal, Morocco.
Younes Ziat 1Engineering and Applied Physics Team (EAPT), Superior School of Technology, Sultan Moulay Slimane University, Beni Mellal, Morocco. And The Moroccan Asociation of Sciences and Techniques for Sustainable Development (MASTSD), Beni Mellal, Morocco.
Hamza Belkhanchi Engineering and Applied Physics Team (EAPT), Superior School of Technology, Sultan Moulay Slimane University, Beni Mellal, Morocco. And The Moroccan Association of Sciences and Techniques for Sustainable Development (MASTSD), Beni Mellal, Morocco.
Ayoub Koufi Engineering and Applied Physics Team (EAPT), Superior School of Technology, Sultan Moulay Slimane University, Beni Mellal, Morocco.
Mohammed Miri Engineering and Applied Physics Team (EAPT), Superior School of Technology, Sultan Moulay Slimane University, Beni Mellal, Morocco.
Hmad Fatihi Laboratory of Research in Physics and Engineering Sciences, Sultan Moulay Slimane University, Polydisciplinary Faculty, Beni Mellal, 23000, Morocco.
Charaf Laghlimi The Moroccan Asociation of Sciences and Techniques for Sustainable Development (MASTSD), Beni Mellal, Morocco. And ERCI2A, FSTH, Abdelmalek Essaadi University, Tetouan, Morocco.

DOI:

https://doi.org/10.51646/jsesd.v14iSTR2E.982

Keywords:

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

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 (E_F) 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.

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