Photocatalytic properties of anisotropic β-PtX2 (X = S, Se) and Janus β-PtSSe monolayers

Abstract

The highly efficient photocatalytic water splitting process to produce clean energy requires novel semiconductor materials to achieve a high solar-to-hydrogen energy conversion efficiency. Herein, the photocatalytic properties of anisotropic β-PtX₂ (X = S, Se) and Janus β-PtSSe monolayers were investigated based on the density functional theory. The small cleavage energy for β-PtS₂ (0.44 J m⁻²) and β-PtSe₂ (0.40 J m⁻²) endorses the possibility of mechanical exfoliation from their respective layered bulk materials. The calculated results revealed that the β-PtX₂ monolayers have an appropriate bandgap (∼1.8–2.6 eV) enclosing the water redox potential, light absorption coefficient (∼10⁴ cm⁻¹), and exciton binding energy (∼0.5–0.7 eV), which facilitates excellent visible-light-driven photocatalytic performance. Remarkably, the inherent structural anisotropy leads to an anisotropic high carrier mobility (up to ∼5 × 10³ cm² V⁻¹ S⁻¹), leading to a fast transport of photogenerated carriers. Notably, the required small external potential to realize hydrogen evolution reaction and oxygen evolution reaction processes with an excellent solar-to-hydrogen energy conversion efficiency for β-PtSe₂ (∼16%) and β-PtSSe (∼18%) makes them promising candidates for solar water splitting applications.