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

• Autorzy: Li H. , Chen L. , Liu S. , Li C. , Meng J. , Wang Z.

Identyfikatory

DOI

10.1515/msp-2015-0081

• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

anatase; TiO2; Si/F co-doping; first principles; electronic properties

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2015
• Tom: Vol. 33, No. 3
• Strony: 549--554
• Opis fizyczny: Bibliogr. 35 poz., rys., tab.

Twórcy

autor

Li H.

• Institute for Advanced Materials, School of Materials Science and Engineering, Jiangsu University, Zhenjiang, 212013, P. R. China

autor

Chen L.

• Institute for Advanced Materials, School of Materials Science and Engineering, Jiangsu University, Zhenjiang, 212013, P. R. China

autor

Liu S.

• Institute for Advanced Materials, School of Materials Science and Engineering, Jiangsu University, Zhenjiang, 212013, P. R. China

autor

Li C.

• Institute for Advanced Materials, School of Materials Science and Engineering, Jiangsu University, Zhenjiang, 212013, P. R. China

autor

Meng J.

• State Key Laboratory of Rare Earth Resources Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, 130022, P. R. China

autor

Wang Z.

• Advanced Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan

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