中国造纸2025，Vol.44Issue(5)：120-130,11.DOI:10.11980/j.issn.0254-508X.2025.05.016
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
摘要
Abstract
This study investigated the intrinsic mechanisms of property variations in TiO2 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 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.关键词
密度泛函理论/二氧化钛/掺杂Key words
density functional theory/titanium dioxide/doping分类
轻工纺织引用本文复制引用
胡殿赫,覃星添,秦利明,吴朝军,陈业红..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[J].中国造纸,2025,44(5):120-130,11.基金项目
山东省自然科学基金面上项目(ZR2023MC130) （ZR2023MC130）
齐鲁工业大学2023年重点教学研究项目(校级重点2023-03). （校级重点2023-03）
