Journal
CHEMSUSCHEM
Volume 13, Issue 18, Pages 4985-4993Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cssc.202001048
Keywords
g-C3N4; Direct Z scheme; MoSe2; B doping; Density functional theory; Photocatalysts
Funding
- National Natural Science Foundation of China [61764003]
- Major Science and Technology Planning Project of Hainan Province [ZDKJ201810]
- Hainan Academician Innovation Platform Funding
- US Department of Energy, Basic Energy Sciences, Division of Materials Science and Engineering [DE-AC02-07CH11358]
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Z-scheme photocatalytic systems are an ideal band alignment structure for photocatalysis because of the high separation efficiency of photo-induced carriers while simultaneously preserving the strong reduction activity of electrons and oxidation activity of holes. However, the design and construction of Z-scheme photocatalysts is challenging because of the need for appropriate energy band alignment and built-in electric field. Here, we propose a novel approach to a Z-scheme photocatalytic system using density functional theory calculations with the HSE06 hybrid functional. The undesirable type-I g-C3N4/MoSe(2)heterojunction is transformed into a direct Z-scheme system through boron doping of g-C3N4(B-doped C3N4/MoSe2). Detailed analysis of the total and partial density of states, work functions and differential charge density distribution of the B-doped C3N4/MoSe(2)heterojunction shows the proper band alignment and existence of a built-in electric field at the interface, with the direction from g-C(3)N(4)to MoSe2, 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.
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