Two-Dimensional PtS2/MoTe2 van der Waals Heterostructure: An Efficient Potential Photocatalyst for Water Splitting

Abstract

Recently, the energy shortage has become increasingly prominent, and hydrogen (H2) energy has attracted extensive attention as a clean resource. Two-dimensional (2D) materials show excellent physical and chemical properties, which demonstrates considerable advantages in the application of photocatalysis compared with traditional materials. In this investigation, based on first-principles methods, 2D PtS2 and MoTe2 are selected to combine a heterostructure using van der Waals (vdW) forces, which suggests a type-II band structure to prevent the recombination of the photogenerated charges. Then, the calculated band edge positions reveal the decent ability to develop the redox reaction for water splitting at pH 0. Besides, the potential drop between the PtS2/MoTe2 vdW heterostructure interface also can separate the photogenerated electrons and holes induced by the charge density difference of the PtS2 and MoTe2 layers. Moreover, the fantastic optical performances of the PtS2/MoTe2 vdW heterostructure further explain the promising advanced usage for photocatalytic decomposition of water.

Predicted XN (X = C, Si, Ge, and Sn) Monolayers with Ultrahigh Carrier Mobility: Potential Photocatalysts for Water Splitting

“…In particular, the SnN monolayer can absorb more visible light compared with SiN and GeN monolayers, which originates the narrow band gap of the SnN monolayer. The obtained light absorptions in the XN monolayers are comparable to that of other monolayers (like arsenene (about 3.00 × 10 5 cm –1 ), GeC (2.60 × 10 5 cm –1 ), MoTe 2 (2.90 × 10 5 cm –1 )), and larger than of the GaN (5.94 × 10 4 cm –1 ) …”

The First-Principles Study of External Strain Tuning the Electronic and Optical Properties of the 2D MoTe2/PtS2 van der Waals Heterostructure

“…The lattice parameters of the MoTe 2 and PtS 2 monolayers are optimized as 3.564 and 3.529 Å, respectively, showing a low lattice mismatch of about 0.1%, which are suitable to be constructed as a heterostructure. Supplementary Figure S2 shows the band structures of the pristine MoTe 2 and PtS 2 monolayers calculated using the HSE06 functional with the indirect and direct bandgaps of 1.22 and 2.60 eV, respectively, demonstrating an agreement with the previous reports ( Shao et al, 2022 ). Then, the MP heterostructure is constructed by considering six different highly symmetrical structures, as shown in Supplementary Figure S3 .…”

Two-dimensional Cs3Sb2I9/C2N van der Waals type-II heterostructure: a promising photocatalyst for high efficiency water splitting

“…With this in mind, the optical absorption coefficients of Cs 3 Sb 2 I 9 , C 2 N monolayer and Cs 3 Sb 2 I 9 /C 2 N heterostructure were calculated using the HSE06 method. The optical absorption coefficient can be represented by the following equation: 65 where ε 1 ( ω ) and ε 2 ( ω ) are the real part of the dielectric function and imaginary part of the dielectric function, respectively, and ω is the light wavelength.…”