Synthesized MoSe2/TiO2 heterogeneous structure as the promising photocatalytic material: Studies from theory to experiment

An excellent photocatalyst has been successfully achieved by synthesizing a MoSe2/TiO2 heterostructure. The density functional theory was employed to accurately describe the impact of composited MoSe2 by comparing the electronic structure, band position, and distribution of charge carriers between the MoSe2/TiO2 heterostructure and bare TiO2/MoSe2. The calculation results illustrate that the inhibitory effect of the electron-hole pair recombination can be promoted in the obtained heterostructure, which was experimentally verified by photoluminescence. The photo-degradation of methylene blue demonstrated that the enhanced photocatalysis originates from the modulated carrier behavior due to MoSe2 composition. This work presents a good candidate for the application of the photocatalytic process and enriches our understanding of the electronic structure of TMDs-/TiO2-based heterojunction composites. Published by AIP Publishing.