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Mn,N共掺杂对锐钛矿相TiO2微观结构和性能的影响
引用本文:张学军,柳清菊,邓曙光,陈娟,高攀.Mn,N共掺杂对锐钛矿相TiO2微观结构和性能的影响[J].物理学报,2011,60(8):87103-087103.
作者姓名:张学军  柳清菊  邓曙光  陈娟  高攀
作者单位:1. 湖南城市学院物理与电信工程系,益阳 413000; 2. 云南大学物理科学与技术学院,云南省纳米材料与技术重点实验室,昆明 650091; 3. 湖南工程职业技术学院信息工程系,长沙 410151
基金项目:国家自然科学基金 (批准号:50862009,51062017)资助的课题.
摘    要:采用第一性原理平面波超软赝势方法,系统研究了Mn,N共掺杂对锐钛矿相TiO2的晶体结构、缺陷形成能、电子结构、光学性质以及氧化还原能力的影响.研究表明:Mn,N共掺杂锐钛矿相TiO2后,TiO2晶格发生了畸变,导致晶体八面体偶极矩增加,有利于光生电子-空穴对的有效分离;在TiO2带隙中出现了杂质能级,使锐钛矿相TiO2的光学吸收带边红移,可见光区的吸收系数明显增大,有利于光催化效率的提高;在不考虑 关键词: 2')" href="#">锐钛矿相TiO2 第一性原理 Mn和N共掺杂 光催化性能

关 键 词:锐钛矿相TiO2  第一性原理  Mn和N共掺杂  光催化性能
收稿时间:2010-10-12

Effects of Mn and N codoping on microstructure and performance of anatase TiO2
Zhang Xue-Jun,Liu Qing-Ju,Deng Shu-Guang,Chen Juan and Gao Pan.Effects of Mn and N codoping on microstructure and performance of anatase TiO2[J].Acta Physica Sinica,2011,60(8):87103-087103.
Authors:Zhang Xue-Jun  Liu Qing-Ju  Deng Shu-Guang  Chen Juan and Gao Pan
Institution:Department of Physics and Electron Information Engineering, Hunan City University, Yiyang 413000, China;Key Laboratory of Nanomaterials and Nanotechnology of Yunnan Province, College of Physics Science and Technology, Yunnan University, Kunming 650091, China;Department of Physics and Electron Information Engineering, Hunan City University, Yiyang 413000, China;Department of Information Engineering, Hunan Vocational and Technical College of Engineering, Changsha 410151, China;Key Laboratory of Nanomaterials and Nanotechnology of Yunnan Province, College of Physics Science and Technology, Yunnan University, Kunming 650091, China
Abstract:The effects of Mn and N codoping on the crystal structure, defect formation energy, electronic structure, optical property and redox ability of anatase TiO2 are investigated by first-principles calculations of plane-wave ultrasoft pseudopotential. The calculation results show that the octahedral dipole moment of anatase TiO2 increases due to its lattice distortion after Mn, N codoping, which is favorable for effective separation of photogenerated electron-hole pairs. Some impurity bands appear in the band gap, which leads to the red-shift of optical absorption edge and to the increase in coefficient of light absorption, thereby facilitating the enhancement of the photocatalytic efficiency. If the impurity band is not taken into account, the band edge redox potential of codoped TiO2 is only slightly changed compared with that of pure TiO2 . All of these results can explain the better photocatalytic performances of Mn, N codoped anatase TiO2 under visible-light irradiation.
Keywords:anatase TiO2  first-principles  Mn and N codoping  photocatalytic performances
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