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目前,Pr掺杂对锐钛矿TiO2带隙和吸收光谱研究结果存在相反的结论,红移和蓝移两种实验结果都有文献报道.为解决这个矛盾,本文基于密度泛函理论框架下的第一性原理平面波超软赝势方法,对纯的和不同浓度Pr高掺杂锐钛矿TiO2的电子结构和吸收光谱进行了计算.计算结果表明,与纯锐钛矿TiO2相比较,Pr掺杂后,掺杂量越增加,掺杂体系各原子电荷量越减小,掺杂体系总能量越高,形成能越大,稳定性越下降,带隙越窄,吸收光谱红移现象越显著,吸收强度越强.计算结果与实验结果相一致.
At present, Pr doping has the opposite conclusion to the study of band gap and absorption spectra of anatase TiO2, both of which have been reported in the literature.In order to solve this problem, based on the framework of density functional theory First-principles plane-wave ultra-soft pseudopotential method was used to calculate the electronic structure and absorption spectra of anatase TiO2 doped with Pr and Pr at different concentrations. The calculated results show that compared with pure anatase TiO2, After doping, the more the doping amount is, the smaller the charge amount of each atom of the doping system is. The higher the total energy of the doping system is, the greater the formation energy is, the more the stability is declining, and the band gap is narrower. , The stronger absorption intensity.The calculation results are consistent with the experimental results.