Structural and Electronic Effects of Incorporating Mn in TiO2 Films Grown by Sputtering: Anatase versus Rutile
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http://dx.doi.org/10.1021/jp210682d |
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Structural and Electronic Effects of Incorporating Mn in TiO2 Films Grown by Sputtering: Anatase versus RutileAutoria
Data de publicació
2012Editor
American Chemical SocietyISSN
1932-7447Tipus de document
info:eu-repo/semantics/articleVersió de l'editorial
http://pubs.acs.org/doi/abs/10.1021/jp210682dVersió
info:eu-repo/semantics/publishedVersionParaules clau / Matèries
Resum
Pure and Mn-doped TiO 2 films have been deposited by sputtering technique onto SiO 2 substrates. The films display a compact columnar morphology, as revealed by scanning electron microscopy. X-ray diffraction and Raman ... [+]
Pure and Mn-doped TiO 2 films have been deposited by sputtering technique onto SiO 2 substrates. The films display a compact columnar morphology, as revealed by scanning electron microscopy. X-ray diffraction and Raman scattering results provide evidence that the pure TiO 2 films are predominantly anatase phase, but the increase in Mn concentration favors the rutile phase. The optical characterization shows a systematic decrease in the value of band gap and an increase in the tail states with the increase in Mn concentration. Magnetization measurements display purely diamagnetic behavior in the undoped TiO 2 film and substrate and paramagnetic behavior in the Mn-doped films. No indication of ferromagnetic signature has been evidenced. First-principle calculations based on density functional theory and periodic models were employed to calculate the band structure and the density of electronic states to investigate the influence of Mn incorporation in the electronic structure of TiO 2. Both experimental data and electronic structure calculations evidence the fact that the presence of Mn produces important modifications in the electronic states, mainly related to the 3d Mn orbitals in the inside the gap and in the vicinity of the band edges. [-]
Publicat a
The Journal of Physical Chemistry C, 116, 15Drets d'accés
Copyright © 2012 American Chemical Society
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