| Cr掺杂锐钛矿相TiO_2光学性质的第一性原理研究 |
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| 引用本文： | 陈俊,严非男,梁丽萍,刘廷禹,耿滔.Cr掺杂锐钛矿相TiO_2光学性质的第一性原理研究[J].人工晶体学报,2011,40(3). |
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| 作者姓名： | 陈俊 严非男 梁丽萍 刘廷禹 耿滔 |
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| 作者单位： | 上海理工大学理学院,上海,200093 |
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| 基金项目： | 国家自然科学基金(61008044)资助项目 |
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| 摘 要： | 本文对Cr掺杂TiO2进行了基于密度泛函理论的第一性原理研究。模拟计算了完整及Cr掺杂TiO2的电子结构,介电函数及吸收光谱的偏振特性。计算结果表明完整的锐钛矿型TiO2晶体在可见光范围内无吸收;掺Cr后晶体的禁带宽度减小到2.25 eV,吸收边红移,并在可见光区域出现了2.51 eV(495 nm)的吸收峰,表明Cr掺杂有利于提高TiO2对太阳光的吸收。计算结果与实验结果基本相符。
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| 关 键 词： | Cr掺杂 锐钛矿型TiO2 电子结构 光学性质 |
First-principles Study on the Optical Properties of Cr-doped Anatase TiO_2 |
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| CHEN Jun,YAN Fei-nan,LIANG Li-ping,LIU Ting-yu,GENG Tao.First-principles Study on the Optical Properties of Cr-doped Anatase TiO_2[J].Journal of Synthetic Crystals,2011,40(3). |
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| Authors: | CHEN Jun YAN Fei-nan LIANG Li-ping LIU Ting-yu GENG Tao |
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| Institution: | CHEN Jun,YAN Fei-nan,LIANG Li-ping,LIU Ting-yu,GENG Tao(College of Science,University of Shanghai for Science and Technology,Shanghai 200093,China) |
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| Abstract: | Cr-doping anatase crystal have been studied using CASTEP code based on density-functional theory(DFT).The electronic structures,dielectric functions and absorption spectra under the polarized light for the perfect anatase crystal and Cr-doping crystal have been calculated.The results show that for perfect anatase,there is no absorption esist in the visible light range.However,the band gap reduces to 2.25 eV and the absorption edge will be red shift after Cr-doping.There occurs 2.51 eV(495 nm) absorption pea... |
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| Keywords: | Cr-doped anatase TiO2 crystal electronic structures optical properties |
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