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中国物理学会期刊

N掺杂锐钛矿TiO2光学性能的第一性原理研究

CSTR: 32037.14.aps.56.1585

First-principles study the optical properties of anatase TiO2 by N-doping

CSTR: 32037.14.aps.56.1585
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  • 用平面波赝势方法(PWP)计算了N掺杂锐钛矿型TiO2前后的光学特性,即介电函数虚部ε2(ω),光学吸收系数I(ω)和反射率R(ω). 并从能带结构上解释了为什么掺N后锐钛矿型TiO2的光学谱在2.93,3.56和3.97eV处相对掺杂前会出现3个峰值的原因. 从光谱图上分析得出,掺杂后TiO2要发生红移现象,实验现象证实了这一结果.

     

    We have calculated the optical properties of anatase TiO2 and anatase TiO2 by N-doping by plane-wave pseudo-potential method (PWP), namely the imaginary part of dielectric function ε2(ω),the optical absorption coefficient I(ω) and the reflectivity R(ω). We have given an explanation in terms of band structures why the optical spectrum has three main peaks around 2.93 eV,3.56 eV and 3.97 eV after N-doping. Our studies of the optical spectra show that the Red-shift will happen after N-doping, and experimental phenomena also approve the result.

     

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