Computational study of the photocatalytic water splitting performance of two-dimensional PdSeO3

Hydrogen production through photocatalytic water splitting plays an active role in the development of sustainable energy, and two-dimensional materials offer considerable advantages in this domain. In this study, we reveal that two-dimensional PdSeO₃ is a promising material for water splitting, exhibiting excellent stability and functioning as an indirect bandgap semiconductor with a bandgap of 2.92 eV. The monolayer demonstrates remarkable flexibility with a low Young’s modulus ranging from 19.16 to 22.16 N/m. Besides, its band gap center is positioned at −5.46 eV, with suitable band edges at −4.00 eV and −5.46 eV, respectively. Additionally, the monolayer displays a strong optical absorption coefficient of ∼10⁵ cm⁻¹, covering both ultraviolet and a portion of visible light, with a solar-to-hydrogen efficiency of 8 %. Lastly, we estimate the band edges using the absolute electronegativity method, revealing that this approach can significantly underestimates both the band edge and PWS performance.