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Sc/C codoping effect on the electronic and optical properties of the TiO2 (101) surface: a first-principles study
RSC Advances ( IF 3.9 ) Pub Date : 2021-09-24 , DOI: 10.1039/d1ra05756a
Dongxiang Li 1, 2 , Ruiqin Li 2 , Fanjin Zeng 1, 2 , Shuyi Wang 3 , Wanjun Yan 4 , Mingsen Deng 3, 5 , Shaohong Cai 5
Affiliation  

Extension of the light absorption range and a reduction of the possibility of the photo-generated electron–hole pair recombination are the main tasks to break the bottleneck of the photocatalytic application of TiO2. In this paper, we systematically investigate the electronic and optical properties of Sc-doped, C-doped, and Sc/C-codoped TiO2 (101) surfaces using spin-polarized DFT+U calculations. The absorption coefficient of the Sc/C-codoped TiO2 (101) surfaces were enhanced the most compared with the other two doped systems in the high energy region of visible light, which can be attributed to the shallow impurity states. Furthermore, we studied the optical absorption properties with the change of the impurity concentration. The Sc/C-codoped TiO2 (101) surface with 5.56% impurity concentration exhibited optimal photocatalytic performance in the visible region. These results may be helpful for designing the high-performance of the photocatalysts by doping.

中文翻译:

Sc/C 共掺杂对 TiO2 (101) 表面的电子和光学性质的影响:第一性原理研究

扩大光吸收范围和降低光生电子-空穴对复合的可能性是打破TiO 2光催化应用瓶颈的主要任务。在本文中,我们使用自旋极化 DFT+U 计算系统地研究了 Sc 掺杂、C 掺杂和 Sc/C 共掺杂 TiO 2 (101) 表面的电子和光学性质。与其他两种掺杂体系相比,Sc/C共掺杂的TiO 2 (101)表面在可见光高能区的吸收系数增强最多,这可归因于浅杂质态。此外,我们研究了随杂质浓度变化的光吸收特性。Sc/C共掺杂二氧化钛5.56%杂质浓度的2(101)表面在可见光区域表现出最佳的光催化性能。这些结果可能有助于通过掺杂设计高性能的光催化剂。
更新日期:2021-09-24
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