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- W1972915449 abstract "We study nitrogen-doping effects on the energetics and electronic properties of titanium dioxide (TiO2) at high doping concentrations using the first-principles electronic-structure study. From the defect formation energies obtained, it is confirmed that nitrogen atoms should tend to be clustered in the heavily-doped system. This clustering should occur because dopants share the surrounding distorted region and then the lattice-distortion energy per dopant become smaller if dopants are located at shorter distances. We also find that the impurity-induced states seem to be sufficiently hybridized with the original valence band in all the cases studied. The system would show the photoabsorption spectrum expanding to the longer-wavelength region down to around 620 nm in rutile and 730 nm in anatase if nitrogen atoms are sufficiently doped." @default.
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- W1972915449 date "2013-01-01" @default.
- W1972915449 modified "2023-09-23" @default.
- W1972915449 title "Energetics and electronic properties of heavily nitrogen-doped titanium dioxide" @default.
- W1972915449 doi "https://doi.org/10.2109/jcersj2.121.373" @default.
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