Abstract
<jats:p>This work investigates Arsenene/SeSnS heterojunctions’geometric composition, crystal structure, electron transfer behavior, and photocatalytic performance via DFT calculations.The Arsenene/SeSnS heterojunctionsThe Z-scheme charge transfer mechanism better facilitates the separation of photogenerated carriers, suppresses carrier recombination, and promotes catalytic reactions. exhibits a typical type-II band alignment, with the indirect band gap narrowing down to 0.825 eV.The Z-scheme charge transfer mechanism better facilitates the separation of photogenerated carriers, suppresses carrier recombination, and promotes catalytic reactions.During the reduction process of photocatalytic water splitting, hydrogen is generated on the conduction band (CB) of Arsenene, while oxygen is produced on the valence band (VB) of SeSnS in the oxidation process, and water splitting is jointly driven by both reactions.Besides, compared with single monolayer materials, the Arsenene/SeSnS heterojunction exhibits superior light absorption capacity. Meanwhile, it not only possesses a lower overpotential but also effectively suppresses carrier recombination by constructing a built-in electric field and band bending, thus holding great promise as an ideal candidate for next-generation photocatalysts.</jats:p>