Li Yulu, Ding Kaining, Cheng Beisi, Zhang Yongfan, Lu Yunpeng
College of Chemistry, Fuzhou University, Research Institute of Photocatalysis, State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou, Fujian 350108, China.
Phys Chem Chem Phys. 2015 Feb 28;17(8):5613-23. doi: 10.1039/c4cp05395h.
First-principles density-functional calculation has been performed to investigate the synergistic effects of N and F doping on the photocatalytic properties of Zn2GeO4. Our results indicate that the presence of F facilitates the introduction of N by reducing the formation energy significantly. As N and F is codoped into Zn2GeO4, the mobility of the charge carriers is more rapid due to the dispersive levels above the valence band. And with the narrowed band gap the optical absorption spectrum red-shifts into the ideal visible-light region. Thus, we propose that the codoping of N and F can be a promising strategy to promote the photocatalytic performances of Zn2GeO4 under visible light.
已进行第一性原理密度泛函计算，以研究氮（N）和氟（F）共掺杂对Zn2GeO4光催化性能的协同效应。我们的结果表明，F的存在通过显著降低形成能促进了N的引入。当N和F共掺杂到Zn2GeO4中时，由于价带上方的分散能级，电荷载流子的迁移率更快。并且随着带隙变窄，光吸收光谱红移至理想的可见光区域。因此，我们提出N和F共掺杂可以成为提高Zn2GeO4在可见光下光催化性能的一种有前景的策略。
