## Abstract

Tin-based cubic perovskites have gained increasing scientific interest as an alternative to lead-based perovskite materials in industrial applications of photovoltaic and optoelectronic devices due to their lesser toxicity, affordability, and availability. Thus, using the density functional theory (DFT) approach, the structural, electronic, optoelectronic, thermodynamic, phonon, and X-ray spectroscopic properties of XSnO_{3} (X = Ag, Cs, Hf) perovskite materials were investigated. For structural, electronic, and optoelectronic property computations, the Quantum Espresso Simulation Package (QESP) with the PBE-GGA functional was used, whereas phonon dispersion, phonon density of states, thermodynamics, and X-ray spectroscopy were computed using the Cambridge Serial Total Energy Package (CASTEP) code. Our calculations revealed that the calculated lattice constant values of XSnO_{3} (X = Ag, Cs, Hf) increased as the size of the cation X (X = Ag, Cs, Hf) increased. The valence bands were dominated by sn-4d orbital contributions for partial density of states. O-2p electrons, on the other hand, are crucial in the formation of conduction bands. Per the band structure, CsSnO_{3} has a metallic property with no band gap, HfSnO_{3} is a semiconductor with a band gap of 3.90 eV, and AgSnO_{3} is an insulator with a band gap of 4.30 eV. In addition, the dielectric function, extinction coefficient, and refractive index calculations were performed in the energy range of 0–10 eV. Furthermore, for each perovskite studied, we calculated thermodynamic parameters as a function of temperature. We discovered an exponential increase in entropy and a nearly linear pattern of enthalpy increase with temperature. These results show that the XSnO_{3} (X = Ag, Cs, Hf) materials absorb UV light and may be used to absorb UV rays. But relative to AgSnO_{3} and HfSnO_{3} materials, CsSnO_{3} is a better choice for usage in optoelectronic applications.

Original language | English |
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Article number | 114003 |

Journal | Computational and Theoretical Chemistry |

Volume | 1220 |

DOIs | |

Publication status | Published - Feb 2023 |

## Keywords

- DFT
- Phonon
- Thermodynamics
- Tin-based perovskite
- X-ray spectrocopy

## ASJC Scopus subject areas

- Biochemistry
- Condensed Matter Physics
- Physical and Theoretical Chemistry

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