Effect of van der Waals stacking in CdS monolayer on enhancing the hydrogen production efficiency of SiH monolayer

Abstract

Photocatalytic water splitting for hydrogen generation utilizing a highly efficient type II van der Waals (vdW) heterostructure is a novel class of materials with highly tunable bandgap energy and band...

Heteroatoms (Si, B, N, and P) doped 2D monolayer MoS2for NH3gas detection

“…The green isosurfaces depict weak interactions due to van der Waals dispersion forces, which seek to explain the fluctuation in charges resulting in a non-specific and non-directional attraction. 59 The red isosurfaces, on the other hand, depict strong interactions primarily due to steric repulsion, though they influence the conformation and reactivity of ions and molecules. Nevertheless, the scatter maps establish the appearance of peaks in extremely very negative zones of the eigenvalue ( λ 2 ) depicted by the blue color on the horizontal axis, implying that the complexes (S@MoS 2 -QD-NH 3 , Si@MoS 2 -QD-NH 3 , P@MoS 2 -QD-NH 3 , N@MoS 2 -QD-NH 3 , and B@MoS 2 -QD-NH 3 ) must have very strong attractive intermolecular interactions, confirming the existence of hydrogen bonds which stabilize the interactions.…”

Electrical field and biaxial strain tunable electronic properties of the PtSe2/Hf2CO2 heterostructure

“…The results demonstrated no signicant variation in the bond length of these three structures, and the interlayer distances are approximately 3.1 Å. The calculated binding energies E b are −23.082, −22.959 and −22.887 meV Å −2 for stacking I, II, and III patterns, respectively, which are lower than PtSe 2 /GaN, PtSe 2 / Arsenene, and etc., [48][49][50][51][52][53] conrming that PtSe 2 /Hf 2 CO 2 bilayer forms a stable vdW heterostructure. In addition, the band gaps of stacking I to III are 0.965, 0.964, and 0.957 eV respectively, calculated by the PBE method, as shown in Fig.…”

Tunability of the electronic properties and electrical contact in graphene/SiH heterostructures

“…51,53 Furthermore, the values of the binding energy are consistent with that in the CdS/SiH heterostructure. 42 In addition, the negative sign of the binding energy indicates that the GR/SiH heterostructure is energetically stable and it can be easily synthesized in an experiment. Furthermore, to check the mechanical stability against mechanical deformation of the GR/SiH heterostructure, we calculate its elastic constants C ij .…”

“…Han et al 41 reported that the combination between PtSe 2 and SiH materials to form a PtSe 2 /SiH heterostructure enhances the photocatalytic efficiency. Opoku et al 42 showed that the hydrogen production efficiency of the SiH monolayer can be improved when it was stacked on the CdS monolayer.…”