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First-principles calculations to investigate structural, optoelectronic and thermoelectric properties of Sn-based halide perovskites: CsSnCl3 and CH3NH3SnCl3

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Abstract

The structural, electronic, optical and thermoelectric properties of inorganic CsSnCl3 and organic–inorganic CH3NH3SnCl3 cubic perovskites have been calculated using first-principles calculations. Structural properties were studied using the generalized gradient approximation (GGA) of the Perdew Burke Ernzerhof (PBE) function. Electronic calculations such as density of states (DOS) and band structures (BS) reveal that inorganic CsSnCl3 and organic–inorganic CH3NH3SnCl3 perovskites exhibit direct band gaps of 1.15 eV and 1.98 eV, respectively. The results of optical properties such as optical absorption show that the studied materials have high light absorption in the visible region. In addition, the effects of temperature on thermoelectric parameters such as Seebeck coefficient, electronic figure of merit, electrical and electronic thermal conductivities, power factor and figure of merit were calculated and discussed. This theoretical study of electronic, optical and thermoelectric properties could make inorganic CsSnCl3 and organic–inorganic CH3NH3SnCl3 perovskite materials potential candidates for optoelectronic applications energy conversion technologies.

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  1. Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI), Faculty of Sciences, Mohammed V University in Rabat, Av. Ibn Batouta, B. P. 1014, Rabat, Morocco

    Y. Selmani & L. Bahmad

  2. Advanced Systems Engineering Laboratory, National School of Applied Sciences, Ibn Tofaîl University, Kenitra, Morocco

    H. Labrim

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Selmani, Y., Labrim, H. & Bahmad, L. First-principles calculations to investigate structural, optoelectronic and thermoelectric properties of Sn-based halide perovskites: CsSnCl3 and CH3NH3SnCl3. J. Korean Ceram. Soc. 61, 189–200 (2024). https://doi.org/10.1007/s43207-023-00336-y

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