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

Selmani, Y.; Labrim, H.; Bahmad, L.; Selmani, Y.; Labrim, H.; Bahmad, L.

doi:2024.61.1.189

J. Korean Ceram. Soc. > Volume 61(1); 2024 > Article

Original Article

Journal of the Korean Ceramic Society 2024;61(1): 189-200.
doi: https://doi.org/10.1007/s43207-023-00336-y

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

Y. Selmani¹, H. Labrim², L. Bahmad¹

¹Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI), Faculty of Sciences, Mohammed V University in Rabat, Av. Ibn Batouta, B. P. 1014, Rabat, Morocco
²Advanced Systems Engineering Laboratory, National School of Applied Sciences, Ibn Tofaîl University, Kenitra, Morocco

Correspondence

Y. Selmani ,Email: ahmedselmani123@gmail.com

Received: April 25, 2023; Revised: August 31, 2023 Accepted: October 8, 2023. Published online: November 8, 2023.

ABSTRACT

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

Key words: Halide perovskites · GGA approximation · DFT method · Optical properties · Electronic properties · Thermoelectric properties