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Hole mediated coupling in Sr2Nb2O7 for visible light photocatalysis.

Jawad Nisar1, Biswarup Pathak, Baochang Wang

  • 1Condense Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala University, 751 20, Uppsala, Sweden. jawad.nisar@physics.uu.se

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Introducing anionic doping in strontium niobate (Sr(2)Nb(2)O(7)) enhances visible light absorption for photocatalysis. Co-doped materials show improved stability and broader light harvesting capabilities.

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Area of Science:

  • Materials Science
  • Solid State Chemistry
  • Photocatalysis

Background:

  • Strontium niobate (Sr(2)Nb(2)O(7)) is a layered perovskite with potential photocatalytic applications.
  • Efficient utilization of visible solar light is crucial for advanced photocatalysis.
  • Anionic doping offers a pathway to tune material properties for enhanced performance.

Purpose of the Study:

  • To investigate the effects of mono- and co-anionic doping (S, N, C) on Sr(2)Nb(2)O(7) for visible-light photocatalysis.
  • To explore the potential for band gap reduction and improved visible light absorption.
  • To assess the stability of doped materials through binding energy calculations.

Main Methods:

  • First-principles calculations were employed to study electronic structure and optical properties.
  • Mono- and co-anionic doping strategies (S, N, C) were computationally investigated.
  • Binding energies were calculated to evaluate the stability of doped systems.

Main Results:

  • Mono- (N, S) and co-anionic doped (N-N, C-S) Sr(2)Nb(2)O(7) exhibit promising characteristics for visible-light photocatalysis.
  • Calculated binding energies suggest co-doped systems are more stable when hole-hole mediated coupling is present.
  • Optical absorption spectra indicate enhanced harvesting of longer wavelengths in the visible spectrum for doped materials.

Conclusions:

  • Anionic doping, particularly co-doping with S, N, and C, effectively enhances the visible-light photocatalytic potential of Sr(2)Nb(2)O(7).
  • The introduction of anionic holes facilitates band gap reduction and broader solar spectrum utilization.
  • Optimized doping strategies can lead to more stable and efficient photocatalysts for solar energy applications.