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On the Structural, Magnetic, Electronic, Optical, and Thermoelectric Characteristics of the Solar Perovskite CsCdI3: DFT and SCAPS-1D Studies

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Abstract

In this study, we employed theoretical calculations within the Density Functional Theory (DFT) framework using the GGA + SOC + U approach to explore the various properties of the Perovskite CsCdI3. Specifically, we investigated its structural, magnetic, electronic, optical, and thermoelectric characteristics. Using optimized lattice parameters, our findings indicate that CsCdI3 displays semiconductor behavior, characterized by an indirect band gap of 1.774 eV. To investigate the optical behavior of CsCdI3, we calculated optical features and analyzed their correlation with electronic properties, aiming to assess its potential suitability for photovoltaic applications. Furthermore, an analysis of the material's thermoelectric properties revealed a robust power factor. Notably, at a temperature of 1800 K, the power factor reached 41 × 1013 W/m.K.s. These results suggest that CsCdI3 holds promise for thermoelectric applications, substantiating its strong thermoelectric attributes. Additionally, we conducted simulations using Scaps-1D to explore the impact of various parameters on CsCdI3-based solar cells. We anticipate that our study will stimulate further research employing experimental investigations and also offer valuable insights for the future design of CsCdI3-based solar cells.

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Acknowledgements

We thank the SCAPS software originators, an efficient one-dimensional solar cell simulation program developed by researchers at the University of Ghent in 2018.

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Authors and Affiliations

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

    A. Jabar

  2. LPHE-MS, Science Faculty, Mohammed V University in Rabat, Rabat, Morocco

    A. Jabar

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

    S. Benyoussef & L. Bahmad

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  1. A. Jabar
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Jabar, A., Benyoussef, S. & Bahmad, L. On the Structural, Magnetic, Electronic, Optical, and Thermoelectric Characteristics of the Solar Perovskite CsCdI3: DFT and SCAPS-1D Studies. Trans. Electr. Electron. Mater. (2024). https://doi.org/10.1007/s42341-024-00532-5

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