Theoretical and experimental study on the electronic structure and optical absorption properties of P-doped TiO2
Theoretical and experimental study on the electronic structure and optical absorption properties of P-doped TiO2
复制标题
DOI：
10.1016/j.apsusc.2009.11.046
复制
发表时间：
2010-02
影响因子：
6.7
通讯作者：
Ling Xu;Chao-qun Tang;J. Qian;Zonghao Huang
中科院分区：
文献类型：
--
作者：
Ling Xu;Chao-qun Tang;J. Qian;Zonghao Huang
采用溶胶-凝胶法制备了磷掺杂纳米tio2粉体。光吸收研究表明，掺磷（p掺杂）tio2粉末的光谱响应向可见光区偏移。在我们的实验中，磷(P)的最佳含量为16.7% (mol)，相应的吸收边位移到450nm。此外，我们的从头计算支持了磷的掺杂可以通过混合p3p态和o2p态来减小带隙的结论。理论晶格参数和最佳磷含量与实验结果基本一致。
Phosphorus-doped nanosized TiO2powders were prepared by a sol–gel technology. The optical absorption studies revealed that the spectral responses of phosphorus-doped (P-doped) TiO2powders shift to the visible light region. The optimum phosphorus (P) content in our experiments is 16.7% (mol), and the corresponding absorption edge shifts to 450nm. Furthermore, our ab initio calculations support the conclusion that the doping of phosphorus can reduce the band gap by mixing the P 3p states with O 2p states. The theoretical lattice parameters and optimum phosphorus content are in agreement with the experimental results.