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J. Korean Ceram. Soc. > Volume 60(4); 2023 > Article
Journal of the Korean Ceramic Society 2023;60(4): 712-718.
doi: https://doi.org/10.1007/s43207-023-00297-2
A DFT study of electronic structure and optical properties of the pure, doped and co-doped CaZrO3 perovskite for photovoltaic applications
A. El El Badraoui, S. Dahbi, N. Tahiri, O. El El Bounagui, H. Ez-Zahraouy
Laboratoire de Matière Condensée et Sciences Interdisciplinaires, «Unité de Recherche Labellisée CNRST» URL-CNRST-17, Faculté des Sciences , Mohammed V University in Rabat , Rabat , Morocco
Correspondence  N. Tahiri ,Email: tahiri.najim@gmail.com
Received: June 19, 2022; Revised: December 10, 2022   Accepted: March 6, 2023.  Published online: March 30, 2023.
The present study investigates the effects, of V and/or N-doped CaZrO3 on the electronic and optical properties using spin-polarized density functional theory calculations. It was found that the obtained results of the pure CaZrO3 are in complete agreement with the experimental data. Moreover, the V and N impurities decrease and transform the sizeable electronic band gap from an indirect insulator (4.964 eV for the pure CaZrO3) to a direct semiconductor (1.369 eV for CaZr0.8750V0.1250O2.9584N0.0416). Hence, the absorption coefficient of CaZr0.8750V0.1250O2.9584N0.0416 structure is enhanced in the visible region which is quite remarkable for solar cells. In addition, the calculated enthalpies of formation confirm that all studied structures are thermodynamically stable.
Key words: DFT calculations · Photovoltaic applications · V-doped · N-doped · Optical properties · CaZrO3 compound
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