Pr高掺杂浓度对锐钛矿TiO<sub>2</sub>的带隙和吸收光谱影响的研究

doi:10.7498/aps.63.057103

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摘要：目前，Pr掺杂对锐钛矿TiO₂带隙和吸收光谱研究结果存在相反的结论，红移和蓝移两种实验结果都有文献报道. 为解决这个矛盾，本文基于密度泛函理论框架下的第一性原理平面波超软赝势方法，对纯的和不同浓度Pr高掺杂锐钛矿TiO₂的电子结构和吸收光谱进行了计算. 计算结果表明，与纯锐钛矿TiO₂相比较，Pr掺杂后，掺杂量越增加，掺杂体系各原子电荷量越减小，掺杂体系总能量越高，形成能越大，稳定性越下降，带隙越窄，吸收光谱红移现象越显著，吸收强度越强. 计算结果与实验结果相一致.
关键词： Pr高掺杂TiO₂ 第一性原理电子结构吸收光谱

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	毛斐
	侯清玉
	赵春旺
	郭少强

Abstract： Nowadays, the studies on band gap and absorption spectrum of TiO₂ doped with Pr lead to opposite conclusions. Two experimental results about red-shift and blue-shift are reported in the literature. We have set up models for pure TiO₂ and different doping concentrations of Pr-doped TiO₂ to calculate the electronic structure and absorption spectrum based on the first-principle plane-wave ultrasoft pseudopotential in terms of the density functional theory (DFT) to slove the above problem. Results indicate that under the condition of heavy doping Pr, compared with the pure TiO₂, as the Pr concentration increases the atomic charge of the doped system reduces and the total energy of the doped system becomes higher, and its formation energy will be greater. This makes the stability decline, the band gap narrowed, the absorption spectrum red-shift, and the absorption strength more significant. The results of the calculation is in agreement with the experimental data.
Keywords： Pr heavy doped TiO₂ first-principles electronic structure absorption spectrum

收稿日期: 2013-10-22

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	72.20.Ee	(Mobility edges; hopping transport)

基金: 国家自然科学基金（批准号：61366008，51261017）、教育部“春晖计划”项目和内蒙古自治区高等学校科学研究项目（批准号：NJZZ13099）资助的课题.

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引用本文:

毛斐,侯清玉,赵春旺等 . Pr高掺杂浓度对锐钛矿TiO₂的带隙和吸收光谱影响的研究. 物理学报, 2014, 63(5): 057103.

Cite this article:

Mao Fei,Hou Qing-Yu,Zhao Chun-Wang et al. First-principle study on the effect of high Pr doping on the optical band gap and absorption spectra of TiO₂. Acta Phys. Sin, 2014, 63(5): 057103.

URL:

http://wulixb.iphy.ac.cn/CN/Y2014/V63/I5/057103 或 http://wulixb.iphy.ac.cn/CN/10.7498/aps.63.057103

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