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To improve photoelectrochemical (PEC) activity of hematite, the modification of energy band by doping 3 d transition metal ions Cu and Ti into α-Fe 2 O 3 were studied via the first-principles calculations with density function theory (DFT)+ U method. The results show that the band gap of hematite is∼ 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.