DFT study of TiO 2 brookite (210) surface doped with silver and molybdenum

The most popular semiconductor in dye-sensitized solar cells (DSSCs) is titanium dioxide (TiO 2 ) because of its low cost, non-toxicity, and good stability. However, the DSSCs still have low efficiency due to the low light absorption of TiO 2 in the visible region. Understanding the properties of Ti...

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Published in:Materials research express 2022-09, Vol.9 (9), p.95901
Main Authors: Phuthu, Lutendo, Dima, Ratshilumela Steve, Maluta, Nnditshedzeni Eric, Kirui, Joseph K, Maphanga, Rapela Regina
Format: Article
Language:English
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Summary:The most popular semiconductor in dye-sensitized solar cells (DSSCs) is titanium dioxide (TiO 2 ) because of its low cost, non-toxicity, and good stability. However, the DSSCs still have low efficiency due to the low light absorption of TiO 2 in the visible region. Understanding the properties of TiO 2 can contribute to improving the efficiency of DSSCs. In this study, we use density functional theory to investigate the electronic and optical properties of TiO 2 brookite (210) surface mono-doped and co-doped with 4 d transition metals, silver, and molybdenum. Our results show that the band gap energy of brookite (210) surface is 3.514 eV, which reduces to 1.143 eV and 0.183 eV when doped with Ag and Mo, respectively. However, doping with both Ag and Mo yielded a band gap of 0.387 eV. The results suggest the presence of Ag and Mo 4 d states below the conduction band minimum, which could be responsible for the narrowing of the band gap on the brookite (210) surface. Both mono-doped and co-doped brookite (210) surfaces have higher visible light absorbance compared to the undoped brookite (210) surface and extend to the near-infrared region.
ISSN:2053-1591
2053-1591
DOI:10.1088/2053-1591/ac8ae4