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- W3047740271 abstract "Abstract The effect of Fe doping with different valence states on the magnetic and the optical properties of rutile TiO2 has not been recognized. This paper adopts the First-principles generalized gradient approximation + U (GGA + U) method. The band gaps of Ti14Fe23+O32 and Ti14Fe22+O32 systems are narrowed compared with those of pure rutile TiO2, and the absorption spectra red-shifted. Holes or electron capture positions are introduced to reduce the probability of the hole–electron pair recombination. The Ti14Fe23+O32 system has narrower band gap, more remarkable red- shift in the absorption spectrum, slower electron and hole recombination, faster separation, and better photocatalytic performance than the Ti14Fe22+O32 system. The semimetallization is performed. P-type dilute magnetic semiconductor with semimetallization is advantageous as a hole injection source. Moreover, the ferromagnetic mechanism can be achieved at room temperature. The Ti14Fe23+O32 system has certain reference value for designing and preparing novel photocatalysts or dilute magnetic semiconductors." @default.
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- W3047740271 date "2020-11-01" @default.
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- W3047740271 title "First-principle study on the magnetic and optical properties of TiO2 doped with different valence Fe" @default.
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- W3047740271 doi "https://doi.org/10.1016/j.chemphys.2020.110949" @default.
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