Estudio a primeros principios de las propiedades estructurales, electrónicas y ópticas del sistema CsSnBr3 empleando el código Siesta

Gustavo Sánchez-López; Miguel Arteaga-Varela; Mónica Araceli Camacho-González; María Isabel Reyes-Valderrama; Ariadna Sánchez-Castillo; Ventura Rodríguez-Lugo

doi:10.29057/icbi.v10i19.9146

Gustavo Sánchez-López Universidad Tecnológica de Tecámac https://orcid.org/0000-0001-9235-206X
Miguel Arteaga-Varela Universidad Autónoma del Estado de Hidalgo https://orcid.org/0000-0003-1359-8083
Mónica Araceli Camacho-González Universidad Tecnológica de Tecámac https://orcid.org/0000-0001-5890-6313
María Isabel Reyes-Valderrama Universidad Autónoma del Estado de Hidalgo https://orcid.org/0000-0002-1912-7998
Ariadna Sánchez-Castillo Universidad Autónoma del Estado de Hidalgo https://orcid.org/0000-0001-6564-9837
Ventura Rodríguez-Lugo Universidad Autónoma del Estado de Hidalgo https://orcid.org/0000-0001-8767-032X

DOI: https://doi.org/10.29057/icbi.v10i19.9146

Keywords: materials, CsSnBr3, code, pseudopotential, properties, Ab initio, perovskites

Abstract

In the present theoretical study, the SIESTA code was used; based on the density functional theory (DFT), which allows determining the different properties of materials, such as structural, electronic, and optical properties. This study is aimed at a cesium tin bromide perovskite (CsSnBr₃), with a face-centered cubic structure, where the parameters for the PBE-type pseudopotential GGA (Generalized Gradient Approximation) were optimized. In the first phase of the study, the test wave function was varied, the optimal value being 100 Ry, and the number of points of high symmetry in a Monkhorst-Pack mesh, by means of self-consistent calculations. Subsequently, the structure was optimized considering different lattice parameters; by relaxation calculations, obtaining the minimum energy structure at 5.787 Å. For the third part of the study, the calculation of the structure of bands and density of electronic states (DOS) was carried out, where the electronic behavior of the system as a conductor was established. Finally, the imaginary part of the dielectric function was obtained, which shows the absorption of the system and the internal phenomena that occur at the molecular level, in a range close to the ultraviolet spectrum.

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