First-principles study of the electronic structures and optical and photocatalytic performances of van der Waals heterostructures of SiS, P and SiC monolayers

Abstract

The electronic structures and optical and photocatalytic properties of SiS, P and SiC van der Waals (vdW) heterostructures are investigated by (hybrid) first-principles calculations.

Theoretical prediction of the electronic structure, optical properties and photocatalytic performance of type-I SiS/GeC and type-II SiS/ZnO heterostructures

“…33 Theoretical study of 2D SiS based vdW heterostructures, including SiS/SiC, SiS/P and GaN/SiS demonstrated that they have potential to be used for visible light photocatalysis and optoelectronics. 34,35 Since the SiS, GeC and ZnO monolayer are semiconductors and possess an identical structure having nearly identical lattice parameters of 3.29, 3.26 and 3.28 Å, respectively. 2D vdW heterostructure stacked by SiS monolayer with GeC and ZnO monolayers would be best photocatalysts for photocatalytic splitting of water and solar cell applications.…”

Modulating the Schottky barrier of MXenes/2D SiC contacts via functional groups and biaxial strain: a first-principles study

“…S5(b), ESI †), which is higher than the value calculated from GGA-PBE functional and is consistent with the reported value (3.390 eV). 49 Compared with the band structures and PDOS from the GGA-PBE functional, the energy gap of SiC from the HSE06 functional is also well kept in all the contacts, indicating a weak interaction between Ti 3 C 2 T 2 and SiC. Similarly, a p-type Schottky contact is formed with F p = 1.060 eV for the Ti 3 C 2 F 2 / SiC contact.…”

Polarization Electric Field in 2D Polar Monolayer Silicon Monochalcogenides SiX (X = S, Se) as Potential Photocatalysts for Water Splitting

“…As Table S1, Supporting Information, shows, these results were consistent with those reported in the literatures. [ 46–48 ] AIMD simulations with 5 × 5 × 1 supercells were performed using the canonical ensemble method. Room temperature (300 K) was used for each monolayer silicon monochalcogenide.…”

“…2D polar monolayer silicon monochalcogenide SiX (X = S, Se) has been reported to be similar to the polar monolayer MX (M = Ge, Sn, C; X = S, Se) because of its high carrier mobility for photocatalytic water splitting. [ 46–48 ] However, the manner in which the intrinsic electric field of polar monolayer silicon monochalcogenides SiX (X = S, Se) affects photocatalytic water splitting remains unclear. To solve this problem, in this study, we used first‐principles calculations to investigate the structure, electronic properties, optical absorption performance, and photocatalytic activity of polar monolayer silicon monochalcogenide SiX (X = S, Se), where “X” denotes the monochalcogenide atom (S or Se).…”