Study of the solar perovskites: XZnF3 (<i>X</i>= Ag, Li or Na) by DFT and TDDFT methods

Idrissi, S.; Mounkachi, O.; Bahmad, L.; Benyoussef, A.; Idrissi, S.; Mounkachi, O.; Bahmad, L.; Benyoussef, A.

doi:2023.60.2.424

J. Korean Ceram. Soc. > Volume 60(2); 2023 > Article

Original Article

Journal of the Korean Ceramic Society 2023;60(2): 424-433.
doi: https://doi.org/10.1007/s43207-022-00277-y

Study of the solar perovskites: XZnF3 (X= Ag, Li or Na) by DFT and TDDFT methods

S. Idrissi¹, O. Mounkachi^1,2, L. Bahmad¹, A. Benyoussef^1,3

¹Laboratoire de la Matière Condensée et des Sciences Interdisciplinaires (LaMCScI), Faculty of Sciences , Mohammed V University of Rabat , B.P. 1014 Rabat , Morocco
²MSDA, Mohammed VI Polytechnic University , Lot 660 , 43150 Hay Moulay Rachid Ben Guerir , Morocco
³Hassan II Academy of Science and Technology , Av. Mohammed VI , Rabat , Morocco

Correspondence

S. Idrissi ,Email: samiraidrissi2013@gmail.com
L. Bahmad ,Email: bahmad@fsr.ac.ma

Received: June 10, 2022; Revised: November 21, 2022 Accepted: December 8, 2022. Published online: January 17, 2023.

ABSTRACT

In this work, we have applied the density functional theory (DFT) and time-dependent density-functional theory (TDDFT) to study and discuss the different properties of the inorganic perovskites XZnF3 (X = Ag, Li or Na). In fact, we have presented the structural, electronic and optical properties of the Halide Perovskite XZnF3 (X = Ag, Li or Na). Such materials are in great demand for solar cell uses. To conduct this study, we have applied the Quantum Espresso package using the two methods: GGA–PBE and GGA–PBESol. The different lattice parameter a (Å) values have been used to deduce the energy optimum of the perovskites XZnF3 (X = Ag, Li or Na). Besides, the total and partial density of states (DOS) and the band structure of these materials have been illustrated for the two situations: in the presence and the absence of the Spin Orbit Coupling (SOC) approximation. To complete this study, we have presented the optical properties of the XZnF3 (X = Ag, Li or Na) materials. In fact, such properties have been investigated when exploring the real and imaginary parts of the corresponding dielectric function. To reach this goal, we have applied the two approximations: the GGA–PBE and GGA–PBESOL. Our results reveal high transparency of the electromagnetic radiations in the energy range between (0.0 ħω) Ry and (0.25 ħω) Ry. A notable peak of the imaginary part, has been found at about (0.15 ħω) Ry for the studied materials, confirms the transition from the top of valence band to the bottom of conduction band.

Key words: Perovskite · XZnF3 (X = Ag, Li or Na) · Spin–orbit coupling · Bandgap · DFT method · TDDFT method · GGA– PBE and GGA–PBESOL