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Use este identificador para citar ou linkar para este item: https://repositorio.ufba.br/handle/ri/15720
Tipo: Artigo de Periódico
Título: Band gap engineering by anion doping in the photocatalyst BiTaO4: First principle calculations
Título(s) alternativo(s): International Journal of Hydrogen Energy
Autor(es): Nisar, Jawad
Wang, Baochang
Araújo, Carlos Moysés
Silva, Antonio Ferreira da
Kang, Tae Won
Ahuja, Rajeev
Autor(es): Nisar, Jawad
Wang, Baochang
Araújo, Carlos Moysés
Silva, Antonio Ferreira da
Kang, Tae Won
Ahuja, Rajeev
Abstract: We have shown the effect of mono and co-doping of non-metallic anion atoms on the electronic structure in BiTaO4 using the first-principles method. It can improve the photocatalytic efficiency for hydrogen production in the presence of visible sunlight. It is found that the band gap of BiTaO4 has been reduced significantly up to 54% with different non-metallic doping. Electronic structure analysis shows that the doping of nitrogen is able to reduce the band gap of BiTaO4 due to the impurity N 2p state at the upper edge of the valence band. In case of C or C-S doped BiTaO4, double occupied (filled) states have been observed deep inside the band gap of BiTaO4. The large reduction of band gap has been achieved, which increases the visible light absorption. These results indicate that the doping of non-metallic element in BiTaO4 is a promising candidate for the photocatalyst due to its reasonable band gap.
Palavras-chave: Band gap engineering
Photocatalysis
Anionic doping in BiTaO4
Tipo de Acesso: Acesso Aberto
URI: http://repositorio.ufba.br/ri/handle/ri/15720
Data do documento: 2012
Aparece nas coleções:Artigo Publicado em Periódico (FIS)

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