Investigation of Electronic Structures of F-Doped TiO2 by First-Principles Calculation
2009 ◽
Vol 620-622
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pp. 647-650
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Keyword(s):
F-doped TiO2 has exhibited superior photocatalytic activity. However, its electronic structures and photocatalysis mechanism are still unclear. In the present work, the structural optimization and electronic structure of F-doped anatase TiO2 have been investigated by means of the first-principles pseudopotential total energy method. It has been demonstrated that F doping would modify the valence band at the lower energy direction in the F-doped TiO2. Calculation results confirm that doping of fluorine would not shift the absorption edge into the visible light region. Instead, we attributed its photocatalytic activity to the enhancement of the oxidative power of F-doped TiO2.
2014 ◽
Vol 924
◽
pp. 260-268
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Keyword(s):
1986 ◽
Vol 123
(1-2)
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pp. 126-128
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Keyword(s):
2018 ◽
Vol 18
(6)
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pp. 737-743
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Keyword(s):
2010 ◽
Vol 114
(27)
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pp. 11984-11990
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2015 ◽
Vol 28
(6)
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pp. 681-687
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Keyword(s):
2013 ◽
Vol 27
(6)
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pp. 1513-1516
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2020 ◽
Vol 34
(25)
◽
pp. 2050214
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2016 ◽
Vol 380
(16)
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pp. 1462-1468
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