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Using the spin-polarized density functional theory (DFT) and the DFT+U method, the geometric and electronic properties of the hematite α–Fe2O3 (0001) film with the sulfur (S) atom doping and adsorption have been investigated systematically. The most stable hematite α–Fe2O3 (0001) film with an anti-ferromagnetic arrangement is identified. For the study of sulfur adsorption on the film, the S adatom...
Based on the density functional theory, the band structure and optical absorption of the isovalent sulfur-doped hematite α-Fe 2 O 3 are studied systematically. The results show that the band gap of α-Fe 2 O 3−x S x decreases monotonically with increasing the sulfur concentration, resulting in an obvious increase of the optical absorption edge in the visible...
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