First principles study of electronic and optical properties and photocatalytic performance of GaN–SiS van der Waals heterostructure

Abstract

The two dimensional GaN–SiS van der Waals heterostructure is a promising candidate for optoelectronic and photocatalytic water splitting.

Boosting the photocatalytic H2 evolution activity of type-II g-GaN/Sc2CO2 van der Waals heterostructure using applied biaxial strain and external electric field

“…Furthermore, it had a much higher bandgap than the water splitting redox potential energy (1.23 eV), showing that the electronic structure of g-GaN/Sc 2 CO 2 heterostructure makes it a visible light photocatalyst. 74 The projected DOS and band structure shows that the Sc 2 CO 2 monolayer dominates the CBM, whereas the g-GaN monolayer dominates the VBM, indicating that the VBM and CBM states are spatially separated. As a result, at the interface, an inherent type-II (staggered) band alignment is formed, which could aid in the effective separation of photoexcited electron–hole pairs once the vdW heterostructure is illuminated by sunlight.…”

“…The indirect bandgap semiconductor corresponds with other vdW heterostructures. 26,70,71 The bandgap energy was lower than g-GaN/BSe (2.268 eV), 72 MoSSe/g-GaN (2 eV), 73 GaN/SiS (2.45 eV), 74 WSSe/g-GaN (2.14), 73 GeC/GaN (2.76 eV) 75 and BlueP/Sc 2 CO 2 (1.91 eV) 76 vdW heterostructures. The smaller bandgap may be more conducive to the transfer and separation of photogenerated charge carriers, highlighting their potential application as visible light photocatalysts for H 2 generation compared to the above vdW heterostructures.…”

Copper sulfide and zinc oxide hybrid nanocomposite for wastewater decontamination of pharmaceuticals and pesticides

“…To get a deeper insight into the origin of the synergy between CuS and ZnO in organic waste degradation and to understand the improved activity of the nanocomposite we have analyzed the mechanism of the photocatalytic process. For this purpose, Herein, for explanation the band alignment, theoretically the valence band edge potential (E vb ) and the conduction band edge potential (E cb ) of semiconductor material can be calculated by using the following equation: of CB and VB band edge position for CuS @ ZnO hybrid nanocomposites 76 , 77 : …”

Insights into the Photocatalytic Memory Effect of Magneto-Plasmonic Ag–Fe3O4@TiO2 Ternary Nanocomposites for Dye Degradation and H2 Production under Light and Dark Conditions

“…From the insights into the typical photocatalytic process, the band edge potential primarily matters in achieving the required reduction and oxidation process . For instance, in a certain context, it is proposed that if the conduction band edge potential is more negative (on NHE scale at zero pH), it could happen to be an efficient H 2 evolution photocatalyst, while if the valence band edge lies in more positive potential, it could be efficient toward O 2 evolution reactions. , Notably, these suitable potentials of the band edges fundamentally ensure the appropriate energy of the charge carriers in the respective bands toward achieving the required reduction and oxidation reactions . Therefore, the band edge potentials essentially characterize the energy of the carriers to react with neighboring molecules to generate reactive radicals to degrade the pollutants, reduce the protons to form molecular hydrogen, reduce CO 2 to products, and so on …”