Photocatalytic properties of anisotropic ?-PtX2 (X = S, Se) and Janus ?-PtSSe monolayers
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Date
2022-09-01T00:00:00
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Publisher
Royal Society of Chemistry
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 ?-PtX2 (X = S, Se) and Janus ?-PtSSe monolayers were investigated based on the density functional theory. The small cleavage energy for ?-PtS2 (0.44 J m?2) and ?-PtSe2 (0.40 J m?2) endorses the possibility of mechanical exfoliation from their respective layered bulk materials. The calculated results revealed that the ?-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 ?-PtSe2 (?16%) and ?-PtSSe (?18%) makes them promising candidates for solar water splitting applications. � 2022 The Royal Society of Chemistry.
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Keywords
Anisotropy, Binding energy, Density functional theory, Energy conversion efficiency, Light, Light absorption, Photocatalytic activity, Redox reactions, Semiconductor materials, Solar power generation, Water absorption, Clean energy, Density-functional-theory, Energy conversion efficiency, Hydrogen Energy, Mechanical exfoliation, Photocatalytic property, Photocatalytic water splitting, Solar-to-hydrogen, Splitting process, Monolayers