基于第一性原理,采用密度泛函理论平面波超软赝势方法,建立了Eu单掺杂及Eu-N共掺杂的锐钛矿TiO2模型,对各模型的能带分布,态密度及吸收光谱进行计算.结果表明Eu-N共掺杂的锐钛矿TiO2在稳定性、光催化性能、吸收光谱红移等方面均优于Eu单掺杂的锐钛矿TiO2.
参考文献
| [1] | 黄翠英,张澜萃,李晓辉.稀土离子掺杂对纳米TiO2光催化制氢活性的影响[J].催化学报,2008(02):163-166. |
| [2] | E.L. Prociow;J. Domaradzki;A. Podhorodecki;A. Borkowska;D. Kaczmarek;J. Misiewicz .Photoluminescence of Eu-doped TiO2 thin films prepared by low pressure hot target magnetron sputtering[J].Thin Solid Films: An International Journal on the Science and Technology of Thin and Thick Films,2007(16):6344-6346. |
| [3] | BIAN Liang,SONG Mianxin,ZHOU Tianliang,ZHAO Xiaoyong,DAI Qingqing.Band gap calculation and photo catalytic activity of rare earths doped rutile TiO2[J].稀土学报（英文版）,2009(03):461-468. |
| [4] | Gao Pan,Wu Jing,Liu Qing-Ju,Zhou Wen-Fang.First-principles study on anatase TiO2 codoped with nitrogen and praseodymium[J].中国物理B（英文版）,2010(08):526-534. |
| [5] | 李聪,侯清玉,张振铎,张冰.Eu掺杂量对锐钛矿相TiO_2电子寿命和吸收光谱影响的第一性原理研究[J].物理学报,2012(07):406-411. |
| [6] | Huang, D.G.;Liao, S.J.;Zhou, W.B.;Quan, S.Q.;Liu, L.;He, Z.J.;Wan, J.B. .Synthesis of samarium- and nitrogen-co-doped TiO_2 by modified hydrothermal method and its photocatalytic performance for the degradation of 4-chlorophenol[J].The journal of physics and chemistry of solids,2009(5):853-859. |
| [7] | K. Zakrzewska .Mixed oxides as gas sensors[J].Thin Solid Films: An International Journal on the Science and Technology of Thin and Thick Films,2001(2):229-238. |
| [8] | Segall MD.;Lindan PJD.;Probert MJ.;Pickard CJ.;Hasnip PJ.;Clark SJ. Payne MC. .First-principles simulation: ideas, illustrations and the CASTEP code[J].Journal of Physics. Condensed Matter,2002(11):2717-2744. |
| [9] | Yanfa Yan;M. M. Al-Jassim .Inversion domain boundaries in ZnO: First-principles total-energy calculations[J].Physical Review.B.Condensed Matter,2004(8):085204.1-085204.5. |
| [10] | 赵宗彦,柳清菊,朱忠其,张瑾.S掺杂对锐钛矿相TiO2电子结构与光催化性能的影响[J].物理学报,2008(06):3760-3768. |
| [11] | Wei HY.;Wu YS.;Lun N.;Zhao F. .Preparation and photocatalysis of TiO2 nanoparticles co-doped with nitrogen and lanthanum[J].Journal of Materials Science,2004(4):1305-1308. |
| [12] | Tetsuya Yamamoto;Hiroshi Katayama-Yoshida .Solution Using a Codoping Method to Unipolarity for the Fabrication of p-Type ZnO[J].Japanese journal of applied physics,1999(2B Pt.2):L166-L169. |
| [13] | Xu JJ;Ao YH;Fu DG;Yuan CW .A simple route for the preparation of Eu, N-codoped TiO2 nanoparticles with enhanced visible light-induced photocatalytic activity[J].Journal of Colloid and Interface Science,2008(2):447-451. |
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