Structural, Electronic, and Optical Properties of Group 6 Doped Anatase TiO2: A Theoretical Approach

Petros Panagis Filippatos, Nikolaos Kelaidis, Maria Vasilopoulou, Dimitris Davazoglou, Alexander Chroneos

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    4 Citations (Scopus)
    90 Downloads (Pure)


    Titania (TiO2) is a key material used as an electron transport in dye-sensitized and halide perovskite solar cells due to its intrinsic n-type conductivity, visible transparency, low-toxicity, and abundance. Moreover, it exhibits pronounced photocatalytic properties in the ultra-violet part of the solar spectrum. However, its wide bandgap (around 3.2 eV) reduces its photocatalytic activity in the visible wavelengths’ region and electron transport ability. One of the most efficient strategies to simultaneously decrease its bandgap value and increase its n-type conductivity is doping with appropriate elements. Here, we have investigated using the density functional theory (DFT), as well as the influence of chromium (Cr), molybdenum (Mo), and tungsten (W) doping on the structural, electronic, and optical properties of TiO2. We find that doping with group 6 elements positively impacts the above-mentioned properties and should be considered an appropriate method for photocatalystic applications. In addition to the pronounced reduction in the bandgap values, we also predict the formation of energy states inside the forbidden gap, in all the cases. These states are highly desirable for photocatalytic applications as they induce low energy transitions, thus increasing the oxide’s absorption within the visible. Still, they can be detrimental to solar cells’ performance, as they constitute trap sites for photogenerated charge carriers.
    Original languageEnglish
    Article number1657
    Pages (from-to)1-13
    Number of pages13
    JournalApplied Sciences (Switzerland)
    Issue number4
    Early online date8 Feb 2021
    Publication statusPublished - 12 Feb 2021

    Bibliographical note

    This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


    European Union’s H2020 Programme under grant agreement no. 824072‐ HARVESTORE.


    • anatase TiO2
    • Cr
    • Mo
    • W doping
    • semiconductor
    • photocatalytic materials
    • Anatase TiO
    • Semiconductor
    • Photocatalytic materials

    ASJC Scopus subject areas

    • Engineering(all)
    • Instrumentation
    • Materials Science(all)
    • Fluid Flow and Transfer Processes
    • Process Chemistry and Technology
    • Computer Science Applications


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