Two dimensional MoSSe/BSe vdW heterostructures as potential photocatalysts for water splitting with high carrier mobilities

Two-Dimensional ZnS/SnS2 Heterojunction as a Direct Z-Scheme Photocatalyst for Overall Water Splitting: A DFT Study

“…The transfer of electrons from the ZnS layer to the SnS 2 layer leads to the formation of a built-in electric field with the direction from ZnS to SnS 2 at the heterojunction interface, which is beneficial to the separation of photogenerated electrons and holes. The same situation also appeared in MoSSe/BSe and BY/MX 2 heterojunctions [ 61 , 62 ].…”

“…In heterojunctions, the gradient of plane-average electrostatic potential at the interface affects electrons transfer [ 54 , 61 ]. Figure 6 b,e show the average electrostatic potential for the H3 and H4 heterojunctions.…”

“…The basic requirement for the hydrogen evolution reduction (HER) and oxygen evolution reduction (OER) is the appropriate band edge position. Normally, the CBM value should be higher than the energy level of the reduction potential ( ), and its VBM value should be lower than the energy level of the oxidation potential ( ) [ 37 , 61 ]. We calculated the relative position of the band edges of the isolated ZnS and SnS 2 monolayers and heterojunctions with reference to the vacuum level, as shown in Figure 7 a.…”

Enhancing the photocatalytic hydrogen generation performance and strain regulation of the vertical GeI2/C2N van der Waals heterostructure: insights from first-principles study

“…1,2 The strong demand for renewable energy has become a research hotspot to explore high-efficient photocatalyst and photovoltaic materials. Today, to address the energy scarcity and environmental pollution, hydrogen (H 2 ) produced by photocatalytic water splitting [3][4][5] has emerged as a viable alternative to fossil fuels due to its zero pollutant emission (the combustion product is only water vapour), higher energy density per unit mass, lightweight, abundance of solar energy and highest energy carrier. 6 After the overall water splitting was experimentally achieved with TiO 2 , 7 several photocatalysts, such as metal nitrides, sulphides and oxides, and other bulk materials, have been reported to play a vital role in solar energy conversion and storage process.…”

“…1,2 The strong demand for renewable energy has created a research hotspot to explore high-efficiency photocatalyst and photovoltaic materials. Today, to address the energy scarcity and environmental pollution, hydrogen (H 2 ) produced by photocatalytic water splitting [3][4][5] has emerged as a viable alternative to fossil fuels due to its zero pollutant emission (the only combustion product is water vapour), higher energy density per unit mass, and lightweight, the abundance of solar energy and the fact that it is the highest energy carrier. 6 https:// 0-pubs-rsc-org.ujlink.uj.ac.za/en/content/articlehtml/2021/ta/ d1ta04256d?…”