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Guanidinium tin halide perovskites: structural, electronic, and thermodynamic properties by quantum chemical study

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Abstract

The orthorhombic phase of guanidinium tin halide perovskites C(NH2)3SnX3, X = Cl, Br, I has been studied by quantum chemical method. The lattice parameters are optimized to obtain the minimum energy using the density functional theory with the generalized gradient approximation, GGA-PBE. The Kohn–Sham electronic band structures have been computed; the materials have direct bandgaps of 3.00, 2.47, and 1.78 eV for the C(NH2)3SnCl3, C(NH2)3SnBr3, and C(NH2)3SnI3, respectively, situated at the gamma symmetry points. The projected densities of states are analyzed and the contribution of the p- and s-states of the tin and halogen atoms evaluated. For the GUASnX3 compounds, thermodynamic stability to different decomposition routes has been assessed and standard enthalpies of formation obtained.

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The data collected have been included in the manuscript, and additional data are included in the Supplementary Information.

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The code used is Quantum Espresso and is freely available.

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Acknowledgment

The authors thank the African Development Bank (AfDB) for funding this work.

Funding

The study was funded by the African Development Bank.

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Authors and Affiliations

  1. Department of Materials, Energy Science and Engineering, The Nelson Mandela African Institution of Science and Technology, Arusha, United Republic of Tanzania

    Catherine Paschal, Alexander Pogrebnoi & Tatiana Pogrebnaya

  2. Department of Science, Mwenge Catholic University, Moshi, United Republic of Tanzania

    Catherine Paschal

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  1. Catherine Paschal
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Paschal, C., Pogrebnoi, A. & Pogrebnaya, T. Guanidinium tin halide perovskites: structural, electronic, and thermodynamic properties by quantum chemical study. Appl. Phys. A 127, 355 (2021). https://doi.org/10.1007/s00339-021-04504-x

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  • DOI: https://doi.org/10.1007/s00339-021-04504-x

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