Modeling the structural, electronic, optoelectronic, thermodynamic, and core-level spectroscopy of X–SnO3 (X=Ag, Cs, Hf) perovskites

• Published in: Computational and theoretical chemistry Vol. 1220; p. 114003
• Main Authors: Ogunwale, Goodness J., Louis, Hitler, Amodu, Ismail O., Charlie, Destiny E., Ikot, Immaculata J., Olagoke, Praise O., Adeyinka, Adedapo S.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.02.2023
• Subjects: DFT; Phonon; Thermodynamics; Tin-based perovskite; X-ray spectrocopy; Thermodynamics; X-ray spectrocopy; Tin-based perovskite; DFT; Phonon
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2022.114003

[Display omitted] •Tin-based XSnO3 (X = Ag, Cs, Hf) perovskite materials have been investigated within the density functional theory (DFT) framework.•It was observed that the lattice constant values of XSnO3 (X = Ag, Cs, Hf) increased with increasing size of the cation X.•Partial density of states (PDOS) revealed that the Sn–4d orbital contributions dominate the valence bands.•Thermodynamic parameters as functions of temperature and found an exponential increase in entropy.•These calculations demonstrated that the XSnO3 (X = Ag, Cs, Hf) perovskite materials studied absorb light in the ultraviolet region and can be used to absorb UV radiation. 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 XSnO3 (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 XSnO3 (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, CsSnO3 has a metallic property with no band gap, HfSnO3 is a semiconductor with a band gap of 3.90 eV, and AgSnO3 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 XSnO3 (X = Ag, Cs, Hf) materials absorb UV light and may be used to absorb UV rays. But relative to AgSnO3 and HfSnO3 materials, CsSnO3 is a better choice for usage in optoelectronic applications.