Interfacial Interaction between Boron Cluster and Metal Oxide Surface and Its Effects: A Case Study of B20/Ag3PO4 van der Waals Heterostructure

The successful preparation of boron nanoclustersand nanosheets facilitates their applications in diverse fields, similar to their analogues of fullerene and graphene. Understanding the interfacial interaction and its effect is paramount for designing boron-nanostructure-based van der Waals (vdW) heterostructures with desirable properties. Using a detailed theoretical study of B20/Ag3PO4 vdW heterostructure, as a typical case, on the basis of density functional theory, we reveal first that the interfacial potential can be well-described by Morse functions, and the interfacial interaction depends largely on the relative orientations of individuals. Compared to that of Ag3PO4, the band gap of the heterostructure is greatly decreased. Energy levels of the B20 cluster embed in the gap of Ag3PO4, forming the upper part of valence band of the heterostructure, making the B20 cluster acting as an efficient charge-transfer sensitizer for Ag3PO4. The near-gap electronic structure of the heterostructure depends main...