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First-principle study on the magnetic and optical properties of TiO2 doped with different valence Fe
Chemical Physics ( IF 2.3 ) Pub Date : 2020-08-08 , DOI: 10.1016/j.chemphys.2020.110949
Danyang Xia , Qingyu Hou , Yuqin Guan , Zhenchao Xu , Meixu Chen

The effect of Fe doping with different valence states on the magnetic and the optical properties of rutile TiO2 has not been recognized. This paper adopts the First-principles generalized gradient approximation + U (GGA + U) method. The band gaps of Ti14Fe23+O32 and Ti14Fe22+O32 systems are narrowed compared with those of pure rutile TiO2, and the absorption spectra red-shifted. Holes or electron capture positions are introduced to reduce the probability of the hole–electron pair recombination. The Ti14Fe23+O32 system has narrower band gap, more remarkable red- shift in the absorption spectrum, slower electron and hole recombination, faster separation, and better photocatalytic performance than the Ti14Fe22+O32 system. The semimetallization is performed. P-type dilute magnetic semiconductor with semimetallization is advantageous as a hole injection source. Moreover, the ferromagnetic mechanism can be achieved at room temperature. The Ti14Fe23+O32 system has certain reference value for designing and preparing novel photocatalysts or dilute magnetic semiconductors.



中文翻译:

不同价态Fe掺杂TiO 2的磁性和光学性质的第一性原理研究

尚未认识到不同价态的Fe掺杂对金红石TiO 2的磁性和光学性质的影响。本文采用第一性原理广义梯度近似+ U(GGA + U)方法。与纯金红石型TiO 2相比,Ti 14 Fe 2 3+ O 32和Ti 14 Fe 2 2+ O 32体系的带隙变窄,吸收光谱红移。引入空穴或电子俘获位置以降低空穴-电子对重组的可能性。Ti 14 Fe 2 3+ O 32与Ti 14 Fe 2 2+ O 32体系相比,该体系具有较窄的带隙,更明显的吸收光谱红移,较慢的电子和空穴复合,更快的分离以及更好的光催化性能。进行半金属化。具有半金属化的P型稀磁半导体作为空穴注入源是有利的。而且,铁磁机制可以在室温下实现。Ti 14 Fe 2 3+ O 32体系对于设计和制备新型光催化剂或稀磁半导体具有一定的参考价值。

更新日期:2020-08-18
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