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Characterization and optical properties of mechanochemically synthesized molybdenum-doped rutile nanoparticles and their electronic structure studies by density functional theory |
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| Authors: | H Maleki-Ghaleh MS Shakeri Z Dargahi M Kavanlouei H Kaveh Garabagh E Moradpur-Tari A Yourdkhani A Fallah A Zarrabi B Koc MH Siadati |
| Institution: | 1. Faculty of Materials Science and Engineering, K. N. Toosi University of Technology, Tehran, Iran;2. Research Center for Pharmaceutical Nanotechnology, Biomedicine Institute, Tabriz University of Medical Sciences, Tabriz, Iran;3. Materials and Energy Research Center (MERC), Meshkindasht, Karaj, Iran;4. Department of Materials Engineering, University of Tabriz, Tabriz, Iran;5. Materials Engineering Department, Faculty of Engineering, Urmia University, Urmia, Iran;6. Faculty of Materials Engineering, Sahand University of Technology, Tabriz, Iran;7. Materials Engineering Department, Faculty of Engineering, Tarbiat Modares University, Tehran, Iran;8. Integrated Manufacturing Technologies Research and Application Center, Sabanci University, Istanbul, Turkey;9. Faculty of Engineering and Natural Sciences, Sabanci University, Istanbul, Turkey;10. Nanotechnology Research and Application Center, Sabanci University, Istanbul, Turkey;11. Department of Biomedical Engineering, Faculty of Engineering and Natural Sciences, Istinye University, Sariyer, Istanbul, Turkey |
| Abstract: | The optical and electronic properties of molybdenum (Mo) doped rutile TiO2 prepared by the mechanochemical method were studied both experimentally and using density functional theory (DFT). The synthesized nanoparticles were characterized by XRD, TEM, EDS-MAP, and XPS. The XRD results showed the successful incorporation of Mo in the rutile crystal lattice. High-resolution TEM images illustrated a decreasing trend in the (110) d-spacing for samples doped up to 3 at%. The shift toward higher binding energies in the XPS spectra was due to the higher oxidization tendencies of Mo5+ and Mo6+ substituted in Ti4+ sites. The optical behavior of samples was examined by UV–Vis and photoluminescence spectroscopy. The bandgap energy value of rutile was reduced from 3.0 eV to 2.4 eV by 2 at% Mo doping. The DFT calculations showed a reduction of bandgap energy value of rutile to 2.35 eV with 2 at% Mo, which is in harmony with the experimental results. The creation of energy states below the conduction band because of Mo doping was identified as the reason for reducing the bandgap energy and photoluminescence emission of rutile. |
| Keywords: | Molybdenum doping Mechanochemical synthesis Optical properties DFT simulation Electronic band structure |
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