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    Screened coulomb hybrid DFT study on electronic structure and optical properties of anionic and cationic Te-doped anatase TiO2

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    Type
    Article
    Authors
    Harb, Moussab cc
    KAUST Department
    KAUST Catalysis Center (KCC)
    Date
    2013-06-18
    Online Publication Date
    2013-06-18
    Print Publication Date
    2013-06-27
    Permanent link to this record
    http://hdl.handle.net/10754/562826
    
    Metadata
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    Abstract
    The origin of the enhanced visible-light optical absorption in Te-doped bulk anatase TiO2 is investigated in the framework of DFT and DFPT within HSE06 in order to ensure accurate electronic structure and optical transition predictions. Various oxidation states of Te species are considered based on their structural location in bulk TiO2. In fact, TiO (2-x)Tex (with isolated Te2- species at Te-Te distance of 8.28 Å), TiO2Tex (with isolated TeO 2- species at Te-Te distance of 8.28 Å), TiO2Te 2x (with two concomitant TeO2- species at Te-Te distance of 4.11 Å), and Ti(1-2x)O2Te2x (with two neighboring Te4+ species at nearest-neighbor Te-Te distance of 3.05 Å) show improved optical absorption responses in the visible range similarly as it is experimentally observed in Te-doped TiO2 powders. The optical absorption edges of TiO(2-x)Tex, TiO 2Tex, and TiO2Te2x are found to be red-shifted by 400 nm compared with undoped TiO2 whereas that of Ti(1-2x)O2Te2x is red-shifted by 150 nm. On the basis of calculated valence and conduction band edge positions of Te-doped TiO2, only TiO(2-x)Tex and Ti (1-2x)O2Te2x show suitable potentials for overall water splitting under visible-light irradiation. The electronic structure analysis revealed narrower band gaps of 1.12 and 1.17 eV with respect to undoped TiO2, respectively, resulting from the appearance of new occupied electronic states in the gap of TiO2. A delocalized nature of the gap states is found to be much more pronounced in TiO (2-x)Tex than that with Ti(1-2x)O 2Te2x due to the important contribution of numerous O 2p orbitals together with Te 5p orbitals. © 2013 American Chemical Society.
    Citation
    Harb, M. (2013). Screened Coulomb Hybrid DFT Study on Electronic Structure and Optical Properties of Anionic and Cationic Te-Doped Anatase TiO2. The Journal of Physical Chemistry C, 117(25), 12942–12948. doi:10.1021/jp400880b
    Publisher
    American Chemical Society (ACS)
    Journal
    The Journal of Physical Chemistry C
    DOI
    10.1021/jp400880b
    ae974a485f413a2113503eed53cd6c53
    10.1021/jp400880b
    Scopus Count
    Collections
    Articles; KAUST Catalysis Center (KCC)

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