The influence of nitrogen doping on the electronic structure of the valence and conduction band in TiO2

X-ray emission spectroscopy (XES) and X-ray absorption spectroscopy (XAS) provide a unique opportunity to probe both the highest occupied and the lowest unoccupied states in matter with bulk sensitivity. In this work, a combination of valence-to-core XES and pre-edge XAS techniques are used to determine changes induced in the electronic structure of titanium dioxide doped with nitrogen atoms. Based on the experimental data it is shown that N-doping leads to incorporation of the p-states on the occupied electronic site. For the conduction band, a decrease in population of the lowest unoccupied d-localized orbitals with respect to the d-delocalized orbitals is observed. As confirmed by theoretical calculations, the N p-states in TiO2 structure are characterized by higher binding energy than the O p-states which gives a smaller value of the band-gap energy for the doped material.

Source: Journal of Synchrotron Radiation - November 1, 2018 Category: Physics Authors: Wojtaszek, K. Wach, A. Czapla-Masztafiak, J. Tyrala, K. S á , J. Y ı ld ı z Ö zer, L. Garlisi, C. Palmisano, G. Szlachetko, J. Tags: X-ray emission spectroscopy X-ray absorption spectroscopy electronic structure analysis TiO2 doping research papers Source Type: research