The SEC Strategic Research Cluster and the Centre for Synthesis and Chemical Biology, School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4, Ireland.
Phys Chem Chem Phys. 2011 Aug 14;13(30):13698-703. doi: 10.1039/c1cp21454c. Epub 2011 Jun 24.
In this study, we have used cation-passivated codoping of Nb with Ga/In and also of W with Zn/Cd to modulate the band structure of anatase-TiO(2) to extend absorption to longer visible-light wavelengths. We adopted generalized Kohn-Sham theory with the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional for exchange and correlation. It has been found that (W, Cd)-doped TiO(2) should be a strong candidate for visible-light photocatalyst materials owing to the largest extent of band gap narrowing and the formation of continuum band, without movement of the valence band. It is argued that this design principle for band-edge modification can also be applied to other wide-band-gap semiconductors.
在这项研究中，我们使用 Nb 的 Ga/In 阳离子钝化共掺杂以及 W 的 Zn/Cd 阳离子钝化共掺杂来调节锐钛矿 TiO(2)的能带结构，将吸收扩展到更长的可见光波长。我们采用广义 Kohn-Sham 理论与 Heyd-Scuseria-Ernzerhof (HSE06)杂化泛函进行交换关联。研究发现，（W，Cd）掺杂 TiO(2)由于能带隙最小化和连续能带的形成，而价带没有移动，因此应该是可见光光催化剂材料的有力候选者。有人认为，这种能带边缘修饰的设计原则也可以应用于其他宽带隙半导体。
