As we have already witnessed, computational prediction based on first-principles calculations becomes major component of materials research.  We have utilized first-principles calculations to develop photocatalysts and photovoltaic materials for years.  The key properties to be determined are electronic structure, optical excitation, and defect formation, which are not always accessible by experiment.  Commercially available visible-light sensitized photocatalyst �V-CAT� had been successfully developed by theoretical consideration of anion defects in TiO2.  Comprehensive studies regarding possible N complex species in TiO2 even suggested experimental conditions to optimize photocatalytic performance.  The quaternary semiconductor Cu2ZnSnS4 is a relatively new photovoltaic material whose constituents are non-toxic and abundant in the earth's crust.  After fully theoretical efforts, we have much understood its electronic and optical properties as well as defect formations, providing many opportunities to improve solar-cell efficiency. We emphasize how such an approach plays an important role for developing materials efficiently in industry.

First-principles materials design for photocatalysis and photovoltaic applications

242nd National Meeting (2011)

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