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

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, elec-tronic, 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 Cam-bridge 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 thermody-namic 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) ma-terials 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.

Automated summary

This study investigated the structural, electronic, optoelectronic, thermodynamic, phonon, and X-ray spectroscopic properties of XSnO3 (X = Ag, Cs, Hf) perovskite materials using density functional theory (DFT). The results showed that CsSnO3 material performed well in optoelectronic properties.