Dramatically Enhanced Visible Light Response of Monolayer ZrS(2) via Non-covalent Modification by Double-Ring Tubular B(20) Cluster

The ability to strongly absorb light is central to solar energy conversion. We demonstrate here that the hybrid of monolayer ZrS(2) 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 ZrS(2), turn into catalytic active sites. The dramatically enhanced absorption in the entire visible light makes the ZrS(2)/B(20) hybrid having great applications in photocatalysis or photodetection.