Iron oxide (Fe 2 O 3) nanoparticles were synthesized by a simple co-precipitation method. The effect of Zn concentration on Fe 2 O 3 nanoparticles was investigated by structural and electronic properties. X-ray diffractograms indicate the formation of a hematite Fe 2 O 3 structure. The calculated particle sizes for undoped-Fe 2 O 3 and Zn-doped Fe 2 O 3 are 31 and 15 nm, respectively. The photocatalytic test was performed against methylene blue to find the efficiency of the photocatalytic activity of the prepared nanoparticles. From the results, it is found that compared to undoped-Fe 2 O 3 , the efficiency of Zn-doped Fe 2 O 3 increases considerably. To understand the mechanism behind the photocatalytic activity, a DFT-based calculation was performed to measure the band edge positions of the undoped and Zn-doped Fe 2 O 3 nanostructures and the results are matched well with experimentally observed values.

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