Maleki-Ghaleh, H.Shakeri, M.S.Dargahi, Z.Kavanlouei, M.Kaveh Garabagh, H.Moradpur-Tari, E.Yourdkhani, A.Fallah, A.Zarrabi, A.Koc, B.Siadati, M.H.2022-03-092022-03-092022Maleki-Ghaleh, H., Shakeri, M. S., Dargahi, Z., Kavanlouei, M., Kaveh Garabagh, H., Moradpur-Tari, E., . . . Siadati, M. H. (2022). Characterization and optical properties of mechanochemically synthesized molybdenum-doped rutile nanoparticles and their electronic structure studies by density functional theory. Materials Today Chemistry, 24 doi:10.1016/j.mtchem.2022.1008202468-5194https://doi.org/10.1016/j.mtchem.2022.100820https://hdl.handle.net/20.500.12713/2540The 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. © 2022 Elsevier Ltdeninfo:eu-repo/semantics/closedAccessDFT SimulationElectronic Band StructureMechanochemical SynthesisMolybdenum DopingOptical PropertiesRutile TiO2Article24WOS:0007655045000082-s2.0-85125533328Q110.1016/j.mtchem.2022.100820Q1