Journal
APPLIED PHYSICS LETTERS
Volume 98, Issue 11, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3567766
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Funding
- National Natural Science Foundation of China [51001025, 51002026]
- Chinese Ministry of Education [N090302002, N100702001]
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To improve photoelectrochemical (PEC) activity of hematite, the modification of energy band by doping 3d transition metal ions Cu and Ti into alpha-Fe2O3 were studied via the first-principles calculations with density function theory (DFT)+U method. The results show that the band gap of hematite is similar to 2.1 eV and n-type dopant Ti improves the electric conductivity, confirmed by recent experiments. The p-type dopant Cu enhances the utilization ratio of solar energy, shifts both valance, and conduction band edges to a higher energy level, satisfying hydrogen production in the visible light driven PEC water splitting without voltage bias. (C) 2011 American Institute of Physics. [doi:10.1063/1.3567766]
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