報告題目：The h2D-C2N/C3B 2D HTSs: a Direct Z-scheme Photocatalyst for Overall Water Splitting
Photocatalytic water splitting mechanisms boosted by two-dimensional heterostructures (HTS) have become a vibrant field of research on clean energy. Here we propose a direct Z-scheme photocatalyst based on h2D-C2N/C3B HTSs composites. The band structures, electronic, partial charge density and optical properties of h2D-C2N/C3B HTSs have been investigated by density functional theory (DFT). The band edge positions can be effectively adjusted by strain. During the process of photocatalytic water splitting, the charge microscopic transfer path of electrons is determined. The conduction band (CB) of h2D-C2N and the valence band (VB) of C3B maintain their respective oxidation and reduction capabilities. The composite electrons and holes are provided by the CB of C3B and the VB of h2D-C2N, respectively. Based on this, h2D-C2N/C3B HTSs are determined as Z-scheme photocatalysis. Meanwhile, A-B and A-C HTSs under specific strain, which have close to the ideal potential requirements for OER and HER, are predicted. Our findings suggest that h2D-C2N/C3B HTSs are promising candidates for application in future nanoelectronics and optoelectronics devices and also provide valuable information for future experimental research.