First-principles study of atomic structure and electronic properties of Si and F doped anatase TiO2

Hongping Li, Lin Chen, Shuai Liu, Changsheng Li, Jian Meng, Zhongchang Wang

    Research output: Contribution to journalArticlepeer-review

    9 Citations (Scopus)


    Chemical doping represents one of the most effective ways in engineering electronic structures of anatase TiO2 for practical applications. Here, we investigate formation energies, geometrical structures, and electronic properties of Si-, F-doped and Si/F co-doped anatase TiO2 by using spin-polarized density functional theory calculation. We find that the co-doped TiO2 is thermodynamically more favorable than the Si- and F-doped TiO2- Structural analysis shows that atomic impurity varies crystal constants slightly. Moreover, all the three doped systems show a pronounced narrowing of band gap by 0.33 eV for the F-doped TiO2, 0.17 eV for the Si-doped TiO2, and 0.28 eV for the Si/F-co-doped TiO2, which could account for the experimentally observed redshift of optical absorption edge. Our calculations suggest that the Si/F-co-doping represents an effective way in tailoring electronic structure and optical properties of anatase TiO2.

    Original languageEnglish
    Pages (from-to)549-554
    Number of pages6
    JournalMaterials Science- Poland
    Issue number3
    Publication statusPublished - 2015 Sep 1


    • anatase TiO
    • electronic properties
    • first-principles
    • Si/F co-doping

    ASJC Scopus subject areas

    • Materials Science(all)
    • Condensed Matter Physics
    • Mechanical Engineering
    • Mechanics of Materials


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