Structural defects and electronic structure of N-ion implanted TiO 2 : Bulk versus thin film

Abstract

Structural defects and electronic structure of N-ion implanted TiO 2 : bulk versus thin film, Applied Surface Science (2015), http://dx.A c c e p t e d M a n u s c r i p t  Nitrogen doped TiO 2 bulk and surface was examined experimentally (XPS and soft X-ray) and theoretically DFT  Combination of nitrogen ions and oxygen vacancies is the propagated type of defects and provide visible decreasing of band gap value.  On the surface of TiO 2 nitrogen impurities prefer to form stable -N-N-pairs. on behalf of all co-authors. -Please provide highlightsNitrogen doped TiO 2 bulk and surface was examined experimentally (XPS and soft X-ray) and theoretically DFT Combination of nitrogen ions and oxygen vacancies is the propagated type of defects and provide visible decreasing of band gap value.On the surface of TiO 2 nitrogen impurities prefer to form Stable -N-N-pairs.-Please provide a graphical abstract -Please draw and schematics of the cell used in calculations and the surfaces in anatase and rutile (add axis in [100] or so format.New Figure (Fig. 1 in revisited manuscript) was added.- Fig. 5 "y" axis present values in comma point (0,1 vs 0.1) please use decimal point. Also the "x" is repeated the upper subfigure no need the -12 -0 eV range, just put below.This figure (now Fig. 6 in revisited manuscript) was corrected according to the nores of reviewer.

Plasma Nitriding of TiO2 Nanotubes: N-Doping in Situ Investigations Using XPS

“…In particular, the double nitriding process with annealing treatment caused a narrowing in the band gap energy of about 0.6 eV. The band gap reduction in the TiO 2 NTs with N 2 may be associated with a change in the ratio of nitrogen atoms to oxygen vacancies, which occurs during the nitriding process . The Fermi level is then achieved within the gap between the hybridized N 2p–Ti 3d–O 2p states and the new N 2p–Ti 3d impurity states, narrowing the band gap value of the TiO 2 .…”

“…The band gap reduction in the TiO 2 NTs with N 2 may be associated with a change in the ratio of nitrogen atoms to oxygen vacancies, which occurs during the nitriding process. 56 The Fermi level is then achieved within the gap between the hybridized N 2p−Ti 3d−O 2p states and the new N 2p−Ti 3d impurity states, narrowing the band gap value of the TiO 2 . 56 This indicates that the observed effects are related to structural changes in the titanium oxide lattice.…”

“…56 The Fermi level is then achieved within the gap between the hybridized N 2p−Ti 3d−O 2p states and the new N 2p−Ti 3d impurity states, narrowing the band gap value of the TiO 2 . 56 This indicates that the observed effects are related to structural changes in the titanium oxide lattice. It seems to be possible to obtain nitrogen in two forms: substitutional or interstitial, which may affect the photocatalytic properties of the TiO 2 NTs (compare Figure 8), depending on whether a onestage or two-stage plasma nitriding procedure is used.…”

Interaction at the F16CuPc/TiO2 Interface: A Photoemission and X-ray Absorption Study

“…This additional small peak is found to diminish with increasing F 16 CuPc film thickness. The binding energy of the peak, N 2 is in the range for nitrogen atoms strongly interacting with the oxygen of the TiO 2 surface. − This suggests that the nitrogen atoms of the F 16 CuPc molecules are strongly coupled to the TiO 2 surface through oxygen. Some conformational change of the F 16 CuPc molecules due to strong coupling with the TiO 2 substrate can be expected.…”

Electrochemical Performance Enhancement of Nitrogen-Doped TiO2 for Lithium-Ion Batteries Investigated by a Film Electrode Model

“…The peak located at 395.7 eV is responsible for the Ti−N bond considering that the energy is very close to the N 1s binding energy in the compound of TiN. 43,44 In our experiment, isolated Ti ions can be produced upon Ar + bombardment during the sputtering process and they can be combined with ionized N in the sputtering atmosphere and Ti−N bonds are then formed. After heat treatment (i.e., in the case of c-TON), the amount of the Ti−N bond decreases (from Figure 3b 3 ,b 4 ) due to the formation enthalpy of the Ti− N bond is much lower than that of the Ti−O bond and the Ti−N bond then transforms to the Ti−O bond spontaneously during heat treatment.…”