Dramatically Enhanced Visible Light Response of Monolayer ZrS2 via Non-covalent Modification by Double-Ring Tubular B20 Cluster

The ability to strongly absorb light is central to solar energy conversion. We demonstrate here that the hybrid of monolayer ZrS2 and double-ring tubular B-20 cluster exhibits dramatically enhanced light absorption in the entire visible spectrum. The unique near-gap electronic structure and large built-in potential at the interface will lead to the robust separation of photoexcited charge carriers in the hybrid. Interestingly, some Zr and S atoms, which are catalytically inert in isolated monolayer ZrS2, turn into catalytic active sites. The dramatically enhanced absorption in the entire visible light makes the ZrS2/B-20 hybrid having great applications in photocatalysis or photodetection.