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| 基于第一性原理计算的二氧化钛掺杂物理化学性质迁移研究 |
| Study on the Transfer of Physical and Chemical Properties of Titanium Dioxide Doping Based on First-principles Calculations |
| 收稿日期：2024-11-29 |
| DOI：10.11980/j.issn.0254-508X.2025.05.016 |
| 关键词: 密度泛函理论 二氧化钛 掺杂 |
| Key Words:density functional theory titanium dioxide doping |
| 基金项目: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）。 |
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| 摘要:本研究基于第一性原理的计算研究掺杂引起的二氧化钛晶体性能漂移的内在机理；从原子尺度，利用密度泛函理论（DFT），使用Material Studio（MS）中的CASTEP程序，计算了C、N、Fe、Ni、Cu、Ag、La和Ce 8种元素掺杂下二氧化钛体系的电子和光学特性，得到了不同晶型体系的能带、态密度、介电函数和光学特性的理论数据。计算结果显示，所有掺杂体系较未掺杂体系均有禁带宽度减小的现象发生，表现为吸收光谱中近紫外乃至自然光区吸收强度的提高。通过对比未掺杂和掺杂体系的不同计算视图和数据发现，杂质元素C掺入后具有最明显的效果，掺杂体系表现出最低的带隙值，且可见光区吸收强度的提升最明显；Fe掺入后导致费米能级附近电子态密度大幅提高，体系中Fe的贡献高于Ti或O的贡献；稀土金属La、Ce的掺杂量在12.5%时表现不突出。 |
| 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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