论文标题
金属掺杂TIO $ _2 $纳米管的电子和光学特性：自旋和光催化应用
Electronic and optical properties of metal-doped TiO$_2$ nanotubes: Spintronic and photocatalytic applications
论文作者
论文摘要
由于其特征性的几何形状，Tio $ _2 $纳米管（TNTS）适当地被金属固定体掺杂以增强其光催化性能，具有很高的潜力，例如清洁燃料的生产。在这种情况下，我们根据杂交密度函数理论介绍了过渡金属掺杂TNT的磁，电子和光学性质的详细研究。特别是，我们专注于$ 3D $，$ 4D $，以及选定的$ 5D $过渡金属掺杂的TNT。因此，我们能够解释在各种实验中观察到的增强的光活性和光催化灵敏度。例如，我们发现Cr-和W掺杂的TNT可以用于诸如水分和二氧化碳还原以及自旋装置之类的应用。与实验观察一致的水分分裂的最佳候选者是掺杂的TNT。此外，我们的发现为未来的实验研究提供了有价值的提示，该研究对金属掺杂的二氧化钛纳米管的铁磁/自旋行为。
Due to their characteristic geometry, TiO$_2$ nanotubes (TNTs), suitably doped by metal-substitution to enhance their photocatalytic properties, have a high potential for applications such as clean fuel production. In this context, we present a detailed investigation of the magnetic, electronic, and optical properties of transition-metal doped TNTs, based on hybrid density functional theory. In particular, we focus on the $3d$, the $4d$, as well as selected $5d$ transition-metal doped TNTs. Thereby, we are able to explain the enhanced optical activity and photocatalytic sensitivity observed in various experiments. We find, for example, that Cr- and W-doped TNTs can be employed for applications like water splitting and carbon dioxide reduction, and for spintronic devices. The best candidate for water splitting is Fe-doped TNT, in agreement with experimental observations. In addition, our findings provide valuable hints for future experimental studies of the ferromagnetic/spintronic behavior of metal-doped titania nanotubes.
