Transforming Photocatalytic g‐C3N4/MoSe2 into a Direct Z‐Scheme System via Boron‐Doping: A Hybrid DFT Study

, demonstrating a direct Z-scheme heterojunction. Further investigation on the absorption spectra reveals a large enhancement of the light absorption efficiency after boron doping. The results consistently confirm that electronic structures and photocatalytic performance can be effectively manipulated by a facile boron doping. Modulating the band alignment of heterojunctions in this way provides valuable insights for the rational design of highly efficient heterojunction-based photocatalytic systems.