Enhanced optical absorption of rutile TiO_2 through (Sm, C) codoping: a first-principles study

A. El Yousfi; H. Bouda; A. G. El Hachimi; M. A. Arshad; A. El Kenz; A. Benyoussef

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Enhanced optical absorption of rutile TiO_2 through (Sm, C) codoping: a first-principles study

机译：增强金红石TiO_2的光学吸收（SM，C）编码：第一原理研究

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In this Paper, we employ the density functional theory to investigate the electronic and optical properties of rutile TiO_2, Sm doped and (Sm, C) co-doped TiO_2, materials. We use the Tran-Blaha modified Beck Johnson (TB-mBJ) potential. This functional can estimate the band gap of these compounds with more accuracy compared to the generalized gradient approximation (GGA). The obtained electronic band gap of the pristine TiO_2 is E_g= 2.76 eV, which is close to the experimental value E_g = 3.0 eV. We report also that Sm doped and (Sm, C) co-doped TiO_2 are stable in ferromagnetic state. The magnetic moment of samarium is consistent with other literature works. Furthermore, adding samarium atom with 4f states and carbon atom with activated 2p states improve appreciably the optical properties in the visible light range. The corresponding obtained optical band gap value of the (Sm,C) co-doped TiO_2 is an optimal one which evidences that the materials is capable of showing high power conversion efficiency. Additionally, the enhancement of optical absorption under the visible-light of these materials, especially the co-doped one can find suitable applications in optoelectronic devices.

机译：在本文中，我们采用密度泛函理论来研究金红石TiO_2，SM掺杂和（SM，C）共掺杂TiO_2，材料的电子和光学性质。我们使用Tran-Blaha修改的Beck Johnson（TB-MBJ）潜力。与广义梯度近似（GGA）相比，该功能可以通过更精确地估计这些化合物的带隙。获得的原始TiO_2的电子带隙是E_G = 2.76eV，其接近实验值E_G = 3.0eV。我们还报告了SM掺杂和（SM，C）共掺杂TiO_2在铁磁状态下是稳定的。钐的磁矩与其他文献作品一致。此外，用具有4F态和具有活化的2P状态的碳原子添加钐原子，明显地改善了可见光范围内的光学性质。相应获得的（SM，C）共掺杂TiO_2的光带间隙值是最佳的，可以证明材料能够显示高功率转换效率。另外，在这些材料的可见光下提高光学吸收，尤其是共掺杂物可以在光电器件中找到合适的应用。

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来源
《Optical and quantum electronics》 |2021年第2期|95.1-95.12|共12页
作者
A. El Yousfi; H. Bouda; A. G. El Hachimi; M. A. Arshad; A. El Kenz; A. Benyoussef;
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作者单位

Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI). Faculty of Sciences University of Mohammed V Rabat Morocco;

Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI). Faculty of Sciences University of Mohammed V Rabat Morocco;

Instituto de Energias Renovables Universidad Nacional Autonoma de Mexico Priv. Xochicalco s/n Col. Centro 62580 Temixco Morelos Mexico;

School of Physical Sciences University of the Punjab P.O. Box 54590 Lahore Pakistan;

Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI). Faculty of Sciences University of Mohammed V Rabat Morocco;

Hassan Ⅱ Academy of Science and Technology Rabat Morocco;

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);
原文格式 PDF
正文语种 eng
中图分类
关键词
TiO_2; Oxide semiconductor; Rare earth; TB-mBJ; Optical properties; Solar cell;

机译：tio_2;氧化物半导体;稀土;TB-MBJ;光学性质;太阳能电池;

Enhanced optical absorption of rutile TiO_2 through (Sm, C) codoping: a first-principles study

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