A theoretical analysis of the effect of hydrostatic pressure on cerium oxide for renewable energy applications

[Display omitted] •The effects of hydrostatic pressures on cubic CeO2 compounds are being studied.•Changes in structure, optoelectronic, and mechanical properties have been observed.•High hydrostatic pressure does not alter the structural phase.•CeO2 has an indirect bandgap, with the bandgap expanding under high pressures.•Because it absorbs ultraviolet light, CeO2 has poor visible light absorption.•Elastic constants increase with pressure, suggesting improved mechanical stability.•Bandgap modulating behavior of CeO2 is being tested as an ETL for CsSnBr3 based solar cells. The characteristics of cubic cerium oxide (CeO2) have been investigated using density functional theory (DFT) using the PBE-GGA exchange–correlation functional. This study mainly focused on the structural, elastic, and optoelectronic properties of the CeO2 under the application of external hydrostatic pressure. It is observed that lattice constants and volume tend to decrease with increasing pressure. Based on the observed trends in lattice constants variations, CeO2 exhibits compressibility at high-pressure conditions, although it remains structurally unchanged throughout the pressure range of 0 to 100 GPa. Applying pressure within the range of 0 to 100 GPa reveals a distinct characteristic associated with the emergence of electronic bandgap opening. The material displays an indirect energy bandgap, with its magnitude increasing from 2.659 eV to 4.055 eV under rising pressure. To deeply understand the impact of external pressure on the optical behaviour of CeO2, extensive investigation has been conducted on several optical parameters such as the dielectric function, refractive index, optical reflectivity, absorption coefficient, optical conductivity, and loss function throughout the energy range up to 50 eV. However, there is a tendency for optical parameters to show sharpening peaks that shift somewhat towards higher energies. Furthermore, we have also tested the impact of bandgap modulation induced in CeO2 by proposing a CsSnBr3-based solar cell with the One-Dimensional Solar Cell Capacitance Simulator software. Based on our findings, the use of cubic cerium oxide may find its potential to enhance the performance of optoelectronic and renewable energy devices.