Band gap engineering in huge-gap semiconductor SrZrO₃ for visible-light photocatalysis

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• 作者：Zhonglu Guo ; Baisheng Sa ; Biswarup Pathak ; Jian Zhou ; Rajeev Ahuja ; Zhimei Sun
• 关键词：Ab initio calculation ; Visible-light photocatalysis ; Huge band gap ; Water splitting
• 刊名：International Journal of Hydrogen Energy
• 出版年：4 February, 2014
• 年：2014
• 卷：39
• 期：5
• 页码：2042-2048
• 全文大小：1478 K

文摘

Using SrZrO₃ (SZO, the intrinsic band gap being 5.6聽eV) as an example, we have investigated the design principles for huge-gap semiconductors with band gap larger than 5聽eV for the application of efficient visible-light driven photocatalysts for splitting water into hydrogen. Based on the hybrid density function calculations, the electronic structures of mono-doped and co-doped SZO are investigated to obtain design principles for improving their photocatalytic activity in hydrogen generation. The cationic-anionic co-doping in SZO could reduce the band gap significantly and its electronic band position is excellent for the visible-light photocatalysis. This work reports a new type of candidate material for visible-light driven photocatalysis, i.e., huge-gap semiconductors with band gap larger than 5聽eV. Furthermore, based on the present results we have proposed the design principles for band gap engineering that provides general guideline for other huge-gap semiconductors.