Abstract
The structural and optoelectronic properties of Cs-based fluoroperovskites CsMF3 (M = Ge, Sn or Pb) were studied using the generalized gradient approximation of Perdew-burke-Ernzerhof (GGA-PBE) based on density functional theory (DFT) under the ABINIT code. The obtained lattice parameters are found to be in a good agreement with previous theoretical and experimental works. The studied electronic band structures reveal that the studied compounds exhibit a semiconducting nature with a direct band gap at R-point symmetries. The calculated optical properties confirm that CsGeF3 and CsSnF3 can be candidates as absorber in solar cell applications. However, the case of perovskite CsPbF3 shows that this material is a promising candidate to absorb ultraviolet radiation. On the other hand, the thermoelectric transport properties such as Seebeck coefficient (S), the thermal conductivity (kτ), electrical conductivity (στ), power factor (PF) and figure of merit (ZT) have been studied as a function of temperature (T) and as a function of chemical potential (μ) by using BoltzTraP code to resolve the Boltzmann transport equation.
Published Version
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