阳离子单掺杂和共掺杂TiO $_2$纳米管：电子和光学性质的{ \em ab initio}研究
Cation mono- and co-doped anatase TiO$_2$ nanotubes: An {\em ab initio} investigation of electronic and optical properties
摘要：
研究了金属（Si，Ge，Sn，Pb）单掺杂和共掺杂的TiO 2纳米管$_{2}$的结构、电子和光学性质，以阐明其光催化应用的潜力。结果表明，Si掺杂的TiO $_{2}$纳米管比Ge、Sn、Pb掺杂的TiO纳米管更稳定。除了（Ge，Sn）共掺杂结构之外，所有掺杂剂都降低了带隙，降低取决于掺杂剂的浓度和类型。相应地，获得了各种掺杂的光学性质的红移。尽管Pb单掺杂和共掺杂的TiO $_{2}$纳米管具有最低的带隙，但是与Si、Ge和Sn单掺杂的TiO $_{2}$纳米管相比，由于导带边缘的位置，这些系统不适合于水裂解。另一方面，共掺杂TiO $_{2}$并没有改善其光催化性能。我们的研究结果是一致的，最近的实验表明，硅和锡掺杂TiO $_{2}$纳米管的光吸收增强。
英文摘要：
The structural, electronic, and optical properties of metal (Si, Ge, Sn, and Pb) mono- and co-doped anatase TiO$_{2}$ nanotubes are investigated, in order to elucidate their potential for photocatalytic applications. It is found that Si doped TiO$_{2}$ nanotubes are more stable than those doped with Ge, Sn, or Pb. All dopants lower the band gap, except the (Ge, Sn) co-doped structure, the decrease depending on the concentration and the type of dopant. Correspondingly, a redshift in the optical properties for all kinds of dopings is obtained. Even though a Pb mono- and co-doped TiO$_{2}$ nanotube has the lowest band gap, these systems are not suitable for water splitting, due to the location of the conduction band edges, in contrast to Si, Ge, and Sn mono-doped TiO$_{2}$ nanotubes. On the other hand, co-doping of TiO$_{2}$ does not improve its photocatalytic properties. Our findings are consistent with recent experiments which show an enhancement of light absorption for Si and Sn doped TiO$_{2}$ nanotubes.
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