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

TL;DR

This study uses first-principles calculations to explore WSSe/SiC heterojunctions, revealing a high-performance S-scheme photocatalyst with tunable properties, high visible-light absorption, and excellent carrier mobility for water splitting applications.

Contribution

It introduces a novel S-scheme WSSe/SiC heterojunction with high absorption, carrier mobility, and tunable band gap, advancing photocatalytic and optoelectronic device design.

Findings

SeWS/bilayer-SiC has a direct bandgap.

High visible-light absorption coefficient ($10^{5}~\mathrm{cm}^{-1}$).

Hydrogen evolution efficiency of 22.15%.

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.