Structural and electronic properties of TiO2, S and Mo doped TiO2 anatase were
investigated by means of Density Functional Theory with the B3LYP hybrid functional.
Calculated structural and electronic properties of TiO2 show good agreement with experimental
and theoretical predictions. Structural property reveals that the unit cell volume for
doped TiO2 is controlled by the ionic radius of the dopant. Density of States and Band
Structure results indicate the band-gap narrowing from creation of midgap states instead of
band-gap widening resulting in an enhancement of photocatalytic behavior in comparison to TiO2.
Keywords: Anatase, band-gap, doping, heterogenous photocatalysis, molybdenum, sulfur, TiO2, UV-vis.
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