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Optoelectronic and Thermoelectric Properties of the Perovskites: NaSnX3 (X = Br or I)—A DFT Study

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Abstract

This paper explores the photovoltaic and thermoelectric properties of composites consisting of NaSnX3 (X = Br or I). The study uses density functional theory in conjunction with the Boltzmann Transport Theory. Initially, the structural, electronic, and optical properties of the materials are inspected using the generalized gradient approximation (GGA) based on the Perdew–Burke–Ernzerhof approximation (GGA-PBE) with consideration of the cross-correlation potential. The findings reveal that the studied compounds exhibit a p-type semiconductor character along with intriguing optical properties. Afterward, the thermoelectric properties of the materials are examined and discussed in the second part of the study. This analysis includes the Seebeck coefficient, electrical and thermal conductivities, the figure of merit, and the power factor. It is observed that the Seebeck coefficient demonstrates positive values, confirming the p-type semiconducting properties of the two materials under study. Additionally, these compounds exhibit significant values of the figure of merit (ZT) values when compared to existing thermoelectric materials. Especially, the large ZT values are achieved at both low and high-temperature ranges. Generally, these materials hold potential for applications in photovoltaic and/or thermoelectric fields.

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Authors and Affiliations

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

    H. Labrim

  2. Faculty of Sciences Aïn Chock, LPMAT, Hassan II University of Casablanca, B.P. 5366, Casablanca, Morocco

    A. Jabar

  3. Laboratory of Conception and Systems (LCS), Faculty of Sciences, Mohammed V University in Rabat, Av. Ibn Batouta, B. P. 1014, Rabat, Morocco

    L. Laanab

  4. Materials Science Platform, UATRS Division, CNRST, Rabat, Morocco

    B. Jaber

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

    L. Bahmad, Y. Selmani & S. Benyoussef

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  1. H. Labrim
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Contributions

HL and AJ prepared the figures. BJ, LL and LB supervised the project and revised the draft of the manuscript. SB and YS wrote the main manuscript. All authors reviewed and contributed to the manuscript.

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Correspondence to L. Bahmad.

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Labrim, H., Jabar, A., Laanab, L. et al. Optoelectronic and Thermoelectric Properties of the Perovskites: NaSnX3 (X = Br or I)—A DFT Study. J Inorg Organomet Polym 33, 3049–3059 (2023). https://doi.org/10.1007/s10904-023-02788-5

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