| Ce掺杂锐钛矿型TiO_2密度的泛函理论应用 |
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| 引用本文： | 文梦葵,陈世荣,魏志钢,徐艳阳,潘湛昌.Ce掺杂锐钛矿型TiO_2密度的泛函理论应用[J].暨南大学学报,2010,31(1). |
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| 作者姓名： | 文梦葵 陈世荣 魏志钢 徐艳阳 潘湛昌 |
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| 作者单位： | 1. 广东工业大学轻工化工学院,广东,广州,510006
2. 广东工业大学轻工化工学院,广东,广州,510006;吉林大学理论化学研究所,理论化学计算国家重点实验室,长春130023 |
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| 基金项目： | 国家自然科学基金项目(2077301320803014);;广东省科技计划项目(2006B36702004;2008B010600048) |
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| 摘 要： | 采用基于密度泛函理论(DFT)框架下的第一性原理平面波赝势(PWPP)方法,模拟计算了纯的TiO2和Ce掺杂锐钛矿TiO2的能带结构、态密度及光学性质,分析了Ce掺杂对锐钛矿TiO2的晶体结构、能隙、态密度和光吸收系数的影响.结果表明:Ce掺杂锐钛矿TiO2晶体后,Ce的4 f轨道进入导带使导带底向低能端移动,禁带宽度变小,吸收带红移,可见光区具有较大的光吸收系数,从而有助于提高TiO2的光催化活性,理论与实验基本吻合.
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| 关 键 词： | Ce掺杂 锐钛矿型TiO2 电子结构 光学性质 |
Application on Ce-doped anatase titanium dioxide by density function theory |
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| WEN Meng-kui,CHEN Shi-rong,WEI Zhi-gang,XU Yan-yang,PAN Zhan-chang.Application on Ce-doped anatase titanium dioxide by density function theory[J].Journal of Jinan University(Natural Science & Medicine Edition),2010,31(1). |
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| Authors: | WEN Meng-kui CHEN Shi-rong WEI Zhi-gang XU Yan-yang PAN Zhan-chang |
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| Institution: | 1.Faculty of Light Industry and Chemical Engineering;Guangdong University of Technology;Guangzhou 510006;China;2.Institute of Theoretical Chemistry;State Key Laboratory of Theoretical and Computational Chemistry;Jilin University;Changchun 130023;China |
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| Abstract: | Using density function theory(DFT),the band structure,electronic density states,optical properties of pure and Ce-doped anatase titanium dioxide(Ce/TiO2) have been studied at plane wave ultra-soft pseudo-Potential(PWPP) in this paper.Subsequently,the influence of band structure,density of states,optical absorption coefficient by Ce-doped anatase titanium dioxide were studied.It shows that the 4f orbital of Ce inserts into the conduction band,which leads the shift of the bottom of the conduction band to lowe... |
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| Keywords: | Ce-doped anatase TiO2 electronic structure optical properties |
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