Band gap engineering in huge-gap semiconductor SrZrO3 for visible-light photocatalysis
2014 (English)In: International journal of hydrogen energy, ISSN 0360-3199, Vol. 39, no 5, 2042-2048 p.Article in journal (Refereed) Published
Using SrZrO3 (SZO, the intrinsic band gap being 5.6 eV) as an example, we have investigated the design principles for huge-gap semiconductors with band gap larger than 5 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 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.
Place, publisher, year, edition, pages
2014. Vol. 39, no 5, 2042-2048 p.
Ab initio calculation, Visible-light photocatalysis, Huge band gap, Water splitting
IdentifiersURN: urn:nbn:se:uu:diva-220992DOI: 10.1016/j.ijhydene.2013.11.055ISI: 000331344800014OAI: oai:DiVA.org:uu-220992DiVA: diva2:707660