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Hole distributions introduced by a N doping atom in N‐doped TiO2 anatase nanoparticles are studied with first principles calculations. A nitrogen atom substitutes an oxygen atom in a TiO2 nanoparticle and introduces a hole in the particle. The empty state may be on the top of the valence band or inside the band gap as an impurity band. If the empty state is on the top of the valence band, the hole...
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