PtS₂/GeC van der Waals heterostructure: a promising direct Z-scheme photocatalyst with high solar-to-hydrogen energy conversion efficiency for overall water splitting under acidic, alkaline, and neutral conditions and in large-strain regions

Abstract

In this paper, first-principles calculations are used to investigate in detail the structural, electronic, optical and photocatalytic properties of the PtS2/GeC heterostructure. The calculations demonstrate that the PtS2/GeC heterostructure has...

First-principles prediction of a direct Z-scheme WSe2/HfS2 van der Waals heterostructure for overall photocatalytic water decomposition

“…16–18 This heterostructure exhibits robust redox capabilities, and its distinctive Z-scheme carrier transport pathway facilitates the accumulation of electrons and holes on distinct monolayer surfaces, thereby enhancing the photocatalytic efficiency. 19–23 Additionally, the direct Z-scheme heterostructure photocatalyst exhibits a straightforward structure, facilitating its facile synthesis. 24…”

“…Strain has an important influence on the structural, electronic and optical characteristics of the materials. 23,25–28 For example, in our previous paper, the effects of in-plane uniaxial and biaxial strains on the structural and electronic properties of monolayer ZrS 2 were investigated via first-principles calculation. 25 Tensile strain is noted for its capacity to modulate the band gap of C 4 X 2 (where X = F, Cl, and Br), whereas compressive strain can alter the band structure of the material.…”