Electronic structures of Hg-doped anatase TiO2 with different O vacancy concentrations

• Autorzy: Zheng S K , Wu G. , Zhang S. , Su J. , Liu L.

Identyfikatory

DOI

10.2478/s13536-013-0162-0

• Języki publikacji: EN

Abstrakty

EN

The electronic structures of Hg-doped anatase TiO2 with different O vacancy concentrations were calculated using the first-principles based on the density functional theory. The calculated results show that the forbidden band widths of Hgdoped anatase TiO2 widened along with the increase of O vacancy concentration, which is responsible for the blue shift in the absorption edges. It can be deduced from the present study that the Hg-doped TiO2 samples prepared in the experimental research contain a certain quantity of O vacancies.

Słowa kluczowe

EN

Hg doping; anatase TiO2; O vacancy; first principles

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2014
• Tom: Vol. 32, No. 1
• Strony: 93--97
• Opis fizyczny: Bibliogr. 13 poz., rys., tab., wykr.

Twórcy

autor

Zheng S K

• Research Center for Computational Materials & Device Simulations, College of Electronic & Informational Engineering, Hebei University, Baoding 071002, P.R. China

autor

Wu G.

• Research Center for Computational Materials & Device Simulations, College of Electronic & Informational Engineering, Hebei University, Baoding 071002, P.R. China

autor

Zhang S.

• Research Center for Computational Materials & Device Simulations, College of Electronic & Informational Engineering, Hebei University, Baoding 071002, P.R. China

autor

Su J.

• Research Center for Computational Materials & Device Simulations, College of Electronic & Informational Engineering, Hebei University, Baoding 071002, P.R. China

autor

Liu L.

• Research Center for Computational Materials & Device Simulations, College of Electronic & Informational Engineering, Hebei University, Baoding 071002, P.R. China

Bibliografia

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