Speaker
Description
Two-dimensional van der Waals heterostructures have received attention due to their tunable bandgaps and
efficient charge separation, making them promising candidates for photocatalytic and optoelectronic
applications. Monolayer materials, in particular, offer enhanced surface area, improved charge carrier mobility,
and distinct electronic band structures. In this study, first-principles calculations based on density functional
theory are employed to investigate the Type-II vdW heterostructure formed by stacking SiC and Al2OS
monolayers. The computed lattice mismatch and binding energy indicate the potential for stable heterostructure
formation, with strong interfacial interaction. Charge redistribution at the interface induces a built-in electric
field, effectively suppressing electron–hole recombination and facilitating longer carrier lifetimes and enhanced
mobility. The work function was reduced to 4.28 eV for the SiC/Al2OS heterostructure compared to the
individual monolayers, along with a significant potential drop of 4.07 eV, confirming electron transfer from SiC
to Al2OS and built in electric field. Moreover, the heterostructure exhibits strong optical absorption in the
visible range, with a peak intensity of approximately 10
5 cm-1
. A direct bandgap of 1.91 eV and favorable type
II band alignment further support its suitability for visible-light-driven photocatalysis. Projected density of
states analysis reveals the dominant orbital contributions to the valence and conduction bands, verifying
efficient charge separation and directional electron flow across the interface. These findings offer valuable
theoretical insights into the design and optimization of SiC/Al2OS based vdW heterostructures for nextgeneration H2 energy