Table 4 The values of the highest occupied and the lowest unoccupied band as well as the electronic bandgap of the TiO2-NT structures.

From: Bandgap reduction of photocatalytic TiO2 nanotube by Cu doping

Structure

Highest occupied band

Lowest unoccupied band

E g

Spin-up

Spin-down

Spin-up

Spin-down

Spin-up

Spin-down

Pristine (0,3) TiO2-NT

−2.82

0.34

3.16

1/center-inserted

−2.16

0.44

2.60

2/surface-attached

−1.92

−1.14

0.55

0.55

2.47

1.69

3/substituted

−2.64

−2.43

−1.33

−1.61

1.31

0.82

4/substituted-with-vac

−1.93

−2.47

0.34

−0.58

2.27

1.89

Bulk TiO2

0.05

2.63

2.58

  1. Units are all given in [eV].
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