![]() ![]() This work suggests that the band structure can be regulated by adjusting the number of GaN and SiC monolayers, providing theoretical guidance for experimental synthesis of GaN/SiC heterojunctions for hydrogen production. Lattice constants (Å) 4.3596 3.0730 10.053 3.0810 15.12 Density (g/cm 3) 3.21 3.21 3.21 Bandgap (eV) 2.36 3.23 3.05 Bulk modulus (GPa) 250 220 220 Thermal conductivity (Wm 1 K 1) 300 K (see for temp. Moreover, Bi-GaN/Bi-SiC shows the highest visible-light absorption coefficient on the whole, and exhibits an appropriate band gap that straddles the redox potential of water splitting at pH = 7. elastic and Griineisen constants, as well as the thermal expansion coefFicient. Properties/polytype 3C-SiC 4H-SiC 6H-SiC Stackingsequence ABC ABAC ABCACB Bandgap(eV) 2.36 3.26 3.02 Excitongap(eV),2K 2.390 3.265 3.023 Latticeconstant a c Density(gcm3) 3.21 3.21 3. Reduction of the band gap is attributed to lattice constant variation and interlayer interaction caused by the multilayer structure. lattice-dynamical properties of cubic Sic such as the phonon-dispersion. One has a hexagonal structure with a lattice constant of 3. The type-II heterojunction is attributed to weak interlayer hybridization caused by multilayer SiC. The diffraction spots can be categorized into two sets. We demonstrate that the layer number plays a crucial role in the GaN/SiC-based composites. We uncover that Bi-GaN/Bi-SiC owns two advantageous features for water decomposition: a type-II heterojunction and suitable band gap (2.05 eV). ![]() Here, we report 2D GaN/SiC-based multilayer van der Waals heterostructures for hydrogen evolution and visible-light water splitting by using state-of-the-art hybrid density functional theory. The development of non-precious, high-performance and environmentally friendly wide band gap semiconductor composite photocatalysts is highly desirable. ![]()
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