Abstract
Charge separation is the most important factor in determining the photocatalytic activity of a 2D/2D heterostructure. Despite the exclusive advantages of 2D/2D heterostructure semiconductor systems such as large surface/volume ratios, their use in photocatalysis is limited due to the low efficiency of charge separation and high recombination rates. As a remedy for the weak interlayer binding and low carrier transport efficiency in 2D/2D heterojunctioned semiconductors, we suggested an impurity intercalation method for the 2D/2D interface. PtS2/C3N4, as a prototype heterojunction material, was employed to investigate the effect of anion intercalation on the charge separation efficiency in a 2D/2D system using density functional theory. With oxygen intercalation at the PtS2/C3N4 interface, a reversed and stronger localized dipole moment and a built-in electric field were induced in the vertical direction of the PtS2/C3N4 interface. This theoretical work suggests that the anion intercalation method can be a way to control built-in electric fields and charge separation in designs of 2D/2D heterostructures that have high photocatalytic activity.
Highlights
With the increasing energy demand, energy conversion and storage are important key factors to meet the demands of humans
This study demonstrated that anion intercalation in a 2D/2D heterostructure is an effective way to manipulate the direction and strength of the built-in electric fields and dipole moments
The band gap of the PtS2 /C3 N4 and PtS2 /OX /C3 N4 (X = 1.8, 3.6, 5.4, 7.1%) heterostructures were determined by the hybrid functional (HSE06) with α = 0.2 [67]
Summary
With the increasing energy demand, energy conversion and storage are important key factors to meet the demands of humans. The energy crisis and environmental pollution problems come one after another because the burning of fossil fuels produces a huge amount of CO2. Renewable energy sources have received intensive attention as an alternative to non-renewable fossil fuels [1,2,3]. Solar energy conversion to hydrogen and hydrocarbon fuels using photocatalysts are considered to be a very promising renewable energy resources [4,5], eco-friendly hydrogen production from solar energy is only 5% of the total commercial hydrogen production [6]. To increase hydrogen production by renewable energy sources, the semiconductor-based photocatalyst has received considerable interest in water splitting and pollutant degradation, such as CO2 reduction [7,8]. Semiconductor photocatalysts require a suitable photocatalytic system for efficient charge separation for electron-hole pairs [12,13,14]
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