calculation of electronic and optical properties of doped titanium dioxide nanostructure
نویسندگان
چکیده
by means of first principles calculations we show that both rutile and anatase phases of bulk tio2 doped by s, se or pb can display substantial decreasing in the band gap (up to 50%), while doping by zr does not sizably affect the band-gap value. moreover, the absorption edge is shifted (up to 1 ev) to the lower energy range in the case of tio2 doped by s or pb that opens a way to enhancing of absorption of sun’s radiation. we also discuss how our findings can improve efficiency of photovoltaic cells and photocatalytic cells for hydrogen generation.
منابع مشابه
Calculation of Electronic and Optical Properties of Doped Titanium Dioxide Nanostructure
By means of first principles calculations we show that both rutile and anatase phases of bulk TiO2 doped by S, Se or Pb can display substantial decreasing in the band gap (up to 50%), while doping by Zr does not sizably affect the band-gap value. Moreover, the absorption edge is shifted (up to 1 eV) to the lower energy range in the case of TiO2 doped by S or Pb that opens a way to enhancin...
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عنوان ژورنال:
journal of nanostructuresناشر: university of kashan
ISSN 2251-7871
دوره 2
شماره 2 2012
کلمات کلیدی
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