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

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关键词：密度泛函理论；二氧化钛；掺杂

中图分类号：TS7；O73 文献标识码：A DOI：10. 11980/j. issn. 0254-508X. 2025. 05. 016

Study on the Transfer of Physical and Chemical Properties of Titanium Dioxide Doping Based on First-principles Calculations

HU Dianhe QIN Xingtian QIN Liming WU Chaojun* CHEN Yehong（State Key Lab of Green Papermaking and Resource Recycling，Qilu University of Technology（Shandong Academy of Sciences），Ji’nan，Shandong Province，250353）（*E-mail：chaojunwu2007@163. com）

Abstract：This study investigated the intrinsic mechanisms of property variations in TiO crystals induced by doping through first-principles calcula‐ tions. 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 computation‐ al results demonstrated that all doped systems exhibited reduced bandgaps compared to undoped TiO 2 ，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.

二氧化钛（ TiO2 ）是一种具有良好理化性能的半导体材料，因其良好的稳定性、无毒性、光催化作用和高储量而被大量研究。（剩余19023字）