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首页> 外文期刊>journal of the korean ceramic society >Study of the solar perovskites: XZnF3 (X = Ag, Li or Na) by DFT and TDDFT methods
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Study of the solar perovskites: XZnF3 (X = Ag, Li or Na) by DFT and TDDFT methods

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

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摘要

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 (angstrom) 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 h omega) Ry and (0.25 h omega) Ry. A notable peak of the imaginary part, has been found at about (0.15 h omega) Ry for the studied materials, confirms the transition from the top of valence band to the bottom of conduction band.

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