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First-principle calculations of the electronic and optical properties of Tm-doped anatase titanium dioxide

机译：Tm掺杂的锐钛矿型二氧化钛的电子和光学性质的第一性原理计算

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摘要

Doping titanium dioxide (TiO_2) with impurities has been extensively investigated for the optimal use of solar energy in order to improve photocatalyst performance. Density functional theory calculations are performed to investigate the effects of Tm doping on the energy band structures and optical properties of anatase TiO_2 with various doping concentrations. The results show that Tm doping can effectively reduce the band gap of pure anatase TiO_2 by introducing Tm 4 f states above the top of the valence band, and thus results in a red shift in the optical absorption edges. Furthermore, the calculations of optical properties indicate that Tm doping TiO_2 at low levels presents the prominent optical absorbance in the low energy region. Our results have important implications for the understanding and further development of photocatalytic functionalities of anatase TiO_2 by intro-ducing a dopant for effective band gap engineering.
机译：为了提高光催化剂的性能，已经广泛地研究了用杂质掺杂二氧化钛（TiO_2）以最佳利用太阳能。进行了密度泛函理论计算，研究了Tm掺杂对不同掺杂浓度的锐钛矿型TiO_2的能带结构和光学性能的影响。结果表明，通过在价带顶部上方引入Tm 4 f态，Tm掺杂可有效降低纯锐钛矿型TiO_2的带隙，从而导致光吸收边缘发生红移。此外，光学性能的计算表明，低水平的Tm掺杂TiO_2在低能量区域表现出突出的光吸收。我们的结果通过引入有效的带隙工程掺杂剂，对于理解和进一步发展锐钛矿型TiO_2的光催化功能具有重要意义。

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