Impact of edge structures on interfacial interactions and efficient visible-light photocatalytic activity of metal-semiconductor hybrid 2D materials

The present work systematically investigates the structural, electronic, and optical properties of a MoS₂/Si₂BN heterostructure based on first-principles calculations. Firstly, the charge transport and optoelectronic properties of MoS₂and Si₂BN heterostructures are computed in detail. We observed that the positions of the valence and conduction band edges of MoS₂and Si₂BN change with the Fermi level and form a Schottky contact heterostructure with superior optical absorption spectra. Furthermore, the charge density difference profile and Bader charge analysis indicated that the internal electric field would facilitate the separation of electron-hole (e⁻/h⁺) pairs at the MoS₂/Si₂BN interface and restrain the carrier recombination. This work provides an insightful understanding about the physical mechanism for the better photocatalytic performance of this new material system and offers adequate instructions for fabricating superior Si₂BN-based heterostructure photocatalysts.