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Lee, Hosik
Computational Advanced Nanomechanics Lab
Research Interests
  • Band-Structure analysis by DFT

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Visible light photoreactivity from hybridization states between carbon nitride bandgap states and valence states in Nb and Ti oxides

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Title
Visible light photoreactivity from hybridization states between carbon nitride bandgap states and valence states in Nb and Ti oxides
Author
Lee, HosikOhno, Takahisa
Keywords
Bandgap engineering; Hybridization states; Visibile light photoreactivity
Issue Date
201303
Publisher
ELSEVIER SCIENCE BV
Citation
CHEMICAL PHYSICS, v.415, no., pp.156 -
Abstract
For better efficiency as photocatalysts, N-doping for visible light reactivity has been intensively studied in Lamellar niobic and titanic solid acids (HNb3O8, H2Ti4O9), and its microscopic structures have been debated in this decade. We calculate the layered solid acids' structures and bandgaps. Bandgap reduction by carbon nitride adsorption in interlayer space is observed computationally. It originates from localized nitrogen states which form delocalized top-valence states by hybridizing with the host oxygen states and can contribute to photo-current.
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DOI
http://dx.doi.org/10.1016/j.chemphys.2013.01.006
ISSN
0301-0104
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