A density functional theory study on the strain modulated electronic and photocatalytic properties of a GaSe monolayer for photocatalytic water splitting and artificial photosynthesis

Abstract

The approach of artificial photosynthesis involves water and sunlight for the photoreduction of CO2 into carbohydrates. Herein, the GaSe monolayer is investigated in terms of the structural, electronic and photocatalytic...

Strain Modulated Electronic and Photocatalytic Properties of MoS2/WS2 Heterostructure: A DFT Study

“…In solution to the above-mentioned problems, several strategies are being made to boost the photocatalytic properties of 2D materials by impurity doping, , alloying, construction of HS, design of nanostructured materials, , and strain engineering. , Among them, stacking of van der Waals (vdW) HSs is the most productive way to enhance the efficiency of photocatalytic properties by suppressing the carrier recombination rate through the interface. Several studies have been carried out on HS materials for various potential applications.…”

“…In addition, the layered two-dimensional (2D) semiconductors are fascinating as a desirable photocatalyst for the WS owing to their large number of reactive sites, high carrier mobility, high solar absorption ability, large surface-to-volume ratio and smaller charge migration distance to the surface of the semiconductor. 15,16 The discovery of graphene has brought much research attention to exploring other lower-dimensional 2D semiconductor materials for various potential energy applications. 17 However, (TMDCs) are mostly studied among the 2D layered materials due to their exotic properties for energy storage and optoelectronic device applications.…”

“…Hence, a material with a bandgap in the visible region is a prerequisite for improving photocatalytic activity. In addition, the layered two-dimensional (2D) semiconductors are fascinating as a desirable photocatalyst for the WS owing to their large number of reactive sites, high carrier mobility, high solar absorption ability, large surface-to-volume ratio and smaller charge migration distance to the surface of the semiconductor. , …”

First principles calculations of the electronic configuration and photocatalytic performance of GaSe(Ga2SSe)/MoS2(MoSSe) heterojunctions

“…The in-plane biaxial strain can be applied by changing the lattice constants in the a and b directions, as presented in Fig. 6(e), using the following equation: 61 …”

Fabrication of porous and visible light active ZnO nanorods and ZnO@TiO2 core–shell photocatalysts for self-cleaning applications

“…14 Despite facilitating excellent photocatalytic and superhydrophilic properties, the optical transparency of the TiO 2 NPs limits their application due to their wide bandgap and high refractive index. 15 This prevents a considerable amount of incident light from reaching the active layer solar module. Developing porous materials and bifunctional layers on the glass cover may overcome the low transmission problems.…”