Electronic Structure Properties of the Photo-Catalysts YVO<sub>4</sub> and InVO<sub>4</sub> Slab Systems with Water Molecules Adsorbed on the Surfaces

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<jats:title>Abstract</jats:title><jats:p>Electronic structure properties of a photo-catalyst slab system based on a material YVO<jats:sub>4</jats:sub> or InVO<jats:sub>4</jats:sub> which is sandwiched by water molecular layers have been investigated by first-principles calculation. As a result, we found the tendency that the band gap of the InVO<jats:sub>4</jats:sub> slab system sandwiched by water molecular layers was smaller than that of YVO<jats:sub>4</jats:sub> system while the band gap values of the bulk crystals of YVO<jats:sub>4</jats:sub> and InVO<jats:sub>4</jats:sub> are almost same. This result may provide us a good clue to understand the reason why the InVO<jats:sub>4</jats:sub> system can indicate a visible light response in photo-catalysis and the YVO<jats:sub>4</jats:sub> system can not.</jats:p>

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  • MRS Proceedings

    MRS Proceedings 1171 2009-01-01

    Springer Science and Business Media LLC

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