First-principles study of electronic structures and optical properties of Cu, Ag, and Au-doped anatase TiO2
First-principles study of electronic structures and optical properties of Cu, Ag, and Au-doped anatase TiO2
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DOI：
10.1016/j.physb.2011.12.128
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发表时间：
2012-03-15
影响因子：
2.8
通讯作者：
Du, Jiulin
中科院分区：
文献类型：
--
作者：
Guo, Meili;Du, Jiulin
我们进行第一性原理计算，调查的能带结构，态密度，光吸收，和虚部的介电函数的铜，银，和金掺杂的TiO 2在72原子系统。电子结构分析结果表明，Cu的掺入导致了TiO 2价带顶附近d态的增强，而Ag和Au的掺杂导致了TiO 2带隙中新的电子态的产生.同时，通过对掺杂Cu、Ag和Au的TiO 2的光学性质的分析，发现掺杂Cu、Ag和Au的TiO 2在400-1000 nm范围内都出现了可见光吸收。与纯TiO 2相比，Cu、Ag和Au掺杂的TiO 2的吸收带边向长波方向移动。根据计算结果，提出了Cu、Ag、Au掺杂TiO 2的光跃迁机制。结果表明，Cu、Ag和Au的替代掺杂可以调制TiO 2的可见光响应。(c)2011 Elsevier B. V.保留所有权利。
We perform first-principles calculations to investigate the band structure, density of states, optical absorption, and the imaginary part of dielectric function of Cu, Ag, and Au-doped anatase TiO2 in 72 atoms systems. The electronic structure results show that the Cu incorporation can lead to the enhancement of d states near the uppermost of valence band, while the Ag and Au doping cause some new electronic states in band gap of TiO2. Meanwhile, it is found that the visible optical absorptions of Cu, Ag, and Au-doped TiO2, are observed by analyzing the results of optical properties, which locate in the region of 400-1000 nm. The absorption band edges of Cu, Ag, and Au-doped TiO2 shift to the long wavelength region compared with the pure TiO2. Furthermore, according to the calculated results, we propose the optical transition mechanisms of Cu, Ag, and Au-doped TiO2. Our results show that the visible light response of TiO2 can be modulated by substitutional doping of Cu, Ag, and Au. (c) 2011 Elsevier B.V. All rights reserved.