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Electronic Structure and Optical Properties of K2Ti6O13 Doped with Transition Metal Fe or Ag
Heng-li Chen,Hong-yan Lu*,Yu-min Qi*,Peng Jin
Author NameAffiliationE-mail
Heng-li Chen School of Material Science and Engineering, Hebei University of Technology, Tianjin 300130, China  
Hong-yan Lu* School of Physics and Electronic Information, Huaibei Normal University, Huaibei 235000, China luhongyan@chnu.edu.cn 
Yu-min Qi* School of Material Science and Engineering, Hebei University of Technology, Tianjin 300130, China ymqi@hebut.edu.cn 
Peng Jin School of Material Science and Engineering, Hebei University of Technology, Tianjin 300130, China  
Abstract:
Based on the experimental study of the optical properties of K2Ti6O13 doped with Fe or Ag, their electronic structures and optical properties are studied by the first-principles method based on the density functional theory (DFT). The calculated optical properties are consistent with the experiment results. K2Ti6O13 doped with substitutional Fe or Ag has isolated impurity bands mainly stemming from the hybridization by the Fe 3d states or Ag 4d states with Ti 3d states and O 2p states and the band gap becomes narrower, the absorption edge of K2Ti6O13 thus has a clear red shift and the absorption of visible light can be realized after doping. For Fe-doped K2Ti6O13, the impurity bands are in the middle of the band gap, suggesting that they can be used as a bridge for valence band electrons transition to the conduction band. For Ag-doped K2Ti6O13, the impurity bands form a shallow acceptor above the valence band and can reduce the recombination rate of photoexcited carriers. The experimental and calculated results are significant for the development of K2Ti6O13 materials that have absorption under visible light.
Key words:  First-principles  Doping  Electronic structures  Optical properties
FundProject:
过渡金属Fe或Ag掺杂K2Ti6O13的电子结构和光学性质
陈恒利,路洪艳*,戚玉敏*,金朋
摘要:
本文利用基于密度泛函理论(DFT)的第一性原理计算研究了它们的电子结构和光学性质.光学性质的计算结果和实验相一致.结果表明,Fe或Ag掺杂后,K2Ti6O13的带隙中出现了杂质带且其带隙值变小,因而使掺杂后的K2Ti6O13的吸收边发生红移并实现了其对可见光吸收.其中杂质带主要由Fe 3d态或Ag 4d态与Ti 3d态和O 2p态杂化而成.对于Fe掺杂的K2Ti6O13,杂质带位于带隙中间,因此可以作为电子从价带跃迁到导带的桥梁.对于Ag掺杂的K2Ti6O13,杂质带位于价带顶附近为受主能级,可以降低光生载流子的复合概率.实验和计算研究表明,通过Fe或Ag的掺杂可以实现了K2Ti6O13对可见光的吸收,这对进一步研究K2Ti6O13的光学性质具有重要意义.
关键词:  第一性原理  掺杂  电子结构  光学性质
DOI:10.1063/1674-0068/31/cjcp1712248
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