SeWS/bilayer-SiC heterojunction: An S-scheme photocatalyst with high visible-light absorption, excellent carrier mobility and adjustable band gap

Abstract

Vertically stacked heterojunctions have garnered significant attention for their tunable electronic structures and photocatalytic performance, making them promising candidates for next-generation nanodevices. Using first-principles calculations, we systematically investigate the electronic structure, optical characteristics, and charge transfer of WSSe/SiC heterojunctions. Our results reveal that SeWS/monolayer-SiC, SeWS/bilayer-SiC, and SWSe/monolayer-SiC exhibit type-II band alignment, whereas SWSe/bilayer-SiC displays type-I alignment. Notably, SeWS/bilayer-SiC possesses a direct bandgap, in contrast to the indirect bandgaps of the other three configurations. Remarkably, the SeWS/bilayer-SiC heterojunction demonstrates a high absorption coefficient ($10^{5}~\mathrm{cm}^{-1}$) in the visible range and exhibits exceptional anisotropy in carrier transport, with an outstanding hole mobility of $9.58 \times 10^{3}~\mathrm{cm}^{2}\,\mathrm{V}^{-1}\,\mathrm{s}^{-1}$ along the Y-direction. Furthermore, combining thermodynamic stability with an S-scheme charge transfer mechanism, this system exhibits superior redox capability for photocatalytic water splitting, achieving a high hydrogen evolution efficiency of 22.15%, which surpasses the commercial viability threshold (10\%). Furthermore, we demonstrate effective band gap modulation via external electric fields and biaxial strains, with optical absorption coefficients exhibiting strong strain dependence. This work provides fundamental insights into the design of WSSe/SiC heterojunctions for high-efficiency photocatalytic and tunable photodetector applications.