Abstract
The p-type N-doped PbTiO3 with different doping concentrations have been studied by first-principles calculations. The charge density differences, band structures, density of states and optical properties have been investigated. After an oxygen atom is substituted by a nitrogen atom in the crystals, the valance bands move to high energy levels and the Fermi energy level gets into the top of the valance bands. Results show that the values of the band gaps are decreased and the stability is weakened when the N concentration increases. The 2.5 at% N-doped PbTiO3 shows the best p-type conductivity and the visible-light absorption can be enhanced most at this doping concentration, which is necessary in semiconductors or photocatalysts.
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