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| Study on the Transfer of Physical and Chemical Properties of Titanium Dioxide Doping Based on First-principles Calculations |
| Received:November 29, 2024 |
| DOI：10.11980/j.issn.0254-508X.2025.05.016 |
| Key Words:density functional theory titanium dioxide doping |
| Fund Project:山东省自然科学基金面上项目（ZR2023MC130）；齐鲁工业大学2023年重点教学研究项目（校级重点2023-03）。 |
| Author Name | Affiliation | Postcode | | HU Dianhe* | State Key Lab of Green Papermaking and Resource Recycling, Qilu University of Technology （Shandong Academy of Sciences）, Ji’nan, Shandong Province, 250353 | 250353 | | QIN Xingtian | State Key Lab of Green Papermaking and Resource Recycling, Qilu University of Technology （Shandong Academy of Sciences）, Ji’nan, Shandong Province, 250353 | 250353 | | QIN Liming | State Key Lab of Green Papermaking and Resource Recycling, Qilu University of Technology （Shandong Academy of Sciences）, Ji’nan, Shandong Province, 250353 | 250353 | | WU Chaojun* | State Key Lab of Green Papermaking and Resource Recycling, Qilu University of Technology （Shandong Academy of Sciences）, Ji’nan, Shandong Province, 250353 | 250353 | | CHEN Yehong | State Key Lab of Green Papermaking and Resource Recycling, Qilu University of Technology （Shandong Academy of Sciences）, Ji’nan, Shandong Province, 250353 | 250353 |
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| Abstract:This study investigated the intrinsic mechanisms of property variations in TiO₂ crystals induced by doping through first-principles calculations. At the atomic scale， density functional theory （DFT） was implemented using the CASTEP module in Material Studio （MS） to calculate the electronic and optical characteristics of TiO₂ systems doped with eight elements （C， N， Fe， Ni， Cu， Ag， La， and Ce）. Theoretical data including band structures， density of states （DOS）， dielectric functions， and optical properties were obtained for different crystalline systems. The computational results demonstrated that all doped systems exhibited reduced bandgaps compared to undoped TiO₂， manifested as enhanced absorption intensity in the near-UV and even visible light regions of the absorption spectra. Comparative analysis of undoped and doped systems revealed that carbon doping yielded the most pronounced effects， with the doped system displaying the lowest bandgap value and the most significant improvement in visible light absorption. Iron doping induced a substantial increase in electron density of states near the Fermi level， where Fe contributed more dominantly than Ti or O. Rare earth metal dopants （La and Ce） at 12.5% concentration exhibited comparatively insignificant performance enhancements. |
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