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


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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.

eISSN:
2083-124X
ISSN:
2083-1331
Sprache:
Englisch
Zeitrahmen der Veröffentlichung:
4 Hefte pro Jahr
Fachgebiete der Zeitschrift:
Materialwissenschaft, andere, Nanomaterialien, Funktionelle und Intelligente Materialien, Charakterisierung und Eigenschaften von Materialien