Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 24, Issue 11, Pages 6958-6963Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d2cp00078d
Keywords
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Funding
- National Key Research and Development Program of China [2018YFA0209303]
- National Natural Science Foundation of China [22025202, 51902153, 51972165]
- Priority Academic Program Development of Jiangsu Higher Education Institutions
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The material properties of Zr, Sn, and Ti doped beta-Fe2O3 were studied using density functional theory. The results show that the doping improves the separation of electron-hole pairs and enhances the photocatalytic efficiency.
Metastable beta-Fe2O3 is a promising photocatalyst with a band gap of approximately 1.9 eV, while its intrinsic material properties remain rarely studied by theoretical calculations. Here, using density functional theory, we studied the electronic band structure and effective mass of carriers in Zr, Sn, and Ti doped beta-Fe2O3. The calculation results show that, through the doping of Zr, Sn, or Ti, the dipole moment of FeO6 octahedra in beta-Fe2O3 increases, which favors the separation of photo-excited electron-hole pairs. The electron and hole effective masses in the close-packed orientation [111] in cubic beta-Fe2O3 have the smallest absolute values. After doping with Zr, Sn, and Ti, the absolute values of electron and hole effective masses in the [111] orientation are further reduced. Furthermore, the relative ratio (D) mostly became larger after doping with Zr, Sn, and Ti, which indicates that the photoexcited carriers in the doped structure are effectively separated. Construction of Zr, Sn, and Ti doped beta-Fe2O3 in the [111] orientation may be effective to improve the photocatalytic efficiency.
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