搜索

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

Pr高掺杂浓度对锐钛矿TiO2的带隙和吸收光谱影响的研究

毛斐 侯清玉 赵春旺 郭少强

引用本文:
Citation:

Pr高掺杂浓度对锐钛矿TiO2的带隙和吸收光谱影响的研究

毛斐, 侯清玉, 赵春旺, 郭少强

First-principle study on the effect of high Pr doping on the optical band gap and absorption spectra of TiO2

Mao Fei, Hou Qing-Yu, Zhao Chun-Wang, Guo Shao-Qiang
PDF
导出引用
  • 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.
    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.
    • 基金项目: 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.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 61366008, 51261017), the "Spring Sunshine" Plan Funding Ministry of Education, and the College Science Research Project of Inner Mongolia Autonomous Region, China (Grant No. NJZZ13099).
    [1]

    Chatterjee D, Mahata A 2001 Appl. Catal. B 33 119

    [2]

    Yu H G, Lee S C, Yu J G, Ao C H J 2006 Mol. Catal. A: Chem 246 206

    [3]

    Sanjinés R, Tang H, Berger H, Gozzo F, Margaritondo G, Lévy F 1994 J. Appl. Phys. 75 2945

    [4]

    Tang H, Prassd K, Sanjinés R, Schmid P E, Levy F 1994 J. Appl. Phys. 75 2042

    [5]

    Forro L, Chauvet O, Emin D, Zuppiroli L 1994 J. Appl. Phys. 75 633

    [6]

    Keith M G, James R C 1992 Phys. Rev. B 46 1284

    [7]

    Tang H, Berger H, Schmid P E, Lé vy F, Burri G 1993 Solid. State. Commun. 23 161

    [8]

    Xu A W, Gao Y, Liu H Q 2002 J. Catal. 207 15

    [9]

    Hassan M, Amna S T, Yang O B 2012 Ceram. Int. 38 5925

    [10]

    Shi H X, Zhang T Y, An T C 2012 J. Colloid Interface Sci. 380 121

    [11]

    Hou Q Y, Jin Y J, Ying C 2012 Mode. Phys. Lett. B 27 l26

    [12]

    Bian L, Song M X, Zhou T L, Zhao X Y, Dai Q 2009 J. Rar. Ear. 27 461

    [13]

    Gao P, Wu J, Liu Q J, Zhou W F 2011 Chin. Phys. B 19 7103

    [14]

    Hou T H 2006 Ph. D. Dissertation (Chengdu: Sichuan University) p51-p52 (in Chinese) [侯廷红 2006 博士学位论文(成都: 四川大学)第51–52页]

    [15]

    Chiou W H, Juang R S 2007 J. Hazard. Mater 149 1

    [16]

    Ska K Z 2001 J. Thin Solid Films 391 229

    [17]

    Segall M D, Lindan P J D, Probert M J 2002 J. Phys. Cond. Matt. 14 2717

    [18]

    Marlo M 2000 J. Phys. Rev. B 62 2899

    [19]

    Yanfa Y, AL-Jassim M M 2004 Phys. Rev. B 69 085204

    [20]

    Burdett J K, Hughbanks T Miller G J, Richardson J W, Smith J V 1987 J. Am. Chem. Soc. 109 3639

    [21]

    Cui X Y, Medvedeva J E, Delley B, Freeman A J, Newman N, Stamplf C 2005 Phys. Rev. Lett. E 95 25604

    [22]

    Mulliken R S 2013 J. Chem. Phys. 23 1833

    [23]

    Perdew J P, Mel L 1983 Phys. Rev. Lett. 51 1884

    [24]

    Liu E K, Zhu B S, Luo J S 1998 Semiconductor Physics (Xi'an: Xi'an Jiaotong University Press) p98, 123 (in Chinese)[刘恩科, 朱秉升, 罗晋生, 1998, 半导体物理学 (西安: 西安交通大学出版社)第98, 123页]

    [25]

    Lu J G, Fujita S, Kawaharamura T T, Nishinaka H, Kamada Y, Ohshima T 2006 Appl. Phys. Lett. 89 262107

    [26]

    Gu X Q, Zhu L P, Ye Z Z, Ma Q B, He H P, Zhang Y Z, Zhao B H 2008 Sol. Energy Mater. Sol. Cells 92 343

  • [1]

    Chatterjee D, Mahata A 2001 Appl. Catal. B 33 119

    [2]

    Yu H G, Lee S C, Yu J G, Ao C H J 2006 Mol. Catal. A: Chem 246 206

    [3]

    Sanjinés R, Tang H, Berger H, Gozzo F, Margaritondo G, Lévy F 1994 J. Appl. Phys. 75 2945

    [4]

    Tang H, Prassd K, Sanjinés R, Schmid P E, Levy F 1994 J. Appl. Phys. 75 2042

    [5]

    Forro L, Chauvet O, Emin D, Zuppiroli L 1994 J. Appl. Phys. 75 633

    [6]

    Keith M G, James R C 1992 Phys. Rev. B 46 1284

    [7]

    Tang H, Berger H, Schmid P E, Lé vy F, Burri G 1993 Solid. State. Commun. 23 161

    [8]

    Xu A W, Gao Y, Liu H Q 2002 J. Catal. 207 15

    [9]

    Hassan M, Amna S T, Yang O B 2012 Ceram. Int. 38 5925

    [10]

    Shi H X, Zhang T Y, An T C 2012 J. Colloid Interface Sci. 380 121

    [11]

    Hou Q Y, Jin Y J, Ying C 2012 Mode. Phys. Lett. B 27 l26

    [12]

    Bian L, Song M X, Zhou T L, Zhao X Y, Dai Q 2009 J. Rar. Ear. 27 461

    [13]

    Gao P, Wu J, Liu Q J, Zhou W F 2011 Chin. Phys. B 19 7103

    [14]

    Hou T H 2006 Ph. D. Dissertation (Chengdu: Sichuan University) p51-p52 (in Chinese) [侯廷红 2006 博士学位论文(成都: 四川大学)第51–52页]

    [15]

    Chiou W H, Juang R S 2007 J. Hazard. Mater 149 1

    [16]

    Ska K Z 2001 J. Thin Solid Films 391 229

    [17]

    Segall M D, Lindan P J D, Probert M J 2002 J. Phys. Cond. Matt. 14 2717

    [18]

    Marlo M 2000 J. Phys. Rev. B 62 2899

    [19]

    Yanfa Y, AL-Jassim M M 2004 Phys. Rev. B 69 085204

    [20]

    Burdett J K, Hughbanks T Miller G J, Richardson J W, Smith J V 1987 J. Am. Chem. Soc. 109 3639

    [21]

    Cui X Y, Medvedeva J E, Delley B, Freeman A J, Newman N, Stamplf C 2005 Phys. Rev. Lett. E 95 25604

    [22]

    Mulliken R S 2013 J. Chem. Phys. 23 1833

    [23]

    Perdew J P, Mel L 1983 Phys. Rev. Lett. 51 1884

    [24]

    Liu E K, Zhu B S, Luo J S 1998 Semiconductor Physics (Xi'an: Xi'an Jiaotong University Press) p98, 123 (in Chinese)[刘恩科, 朱秉升, 罗晋生, 1998, 半导体物理学 (西安: 西安交通大学出版社)第98, 123页]

    [25]

    Lu J G, Fujita S, Kawaharamura T T, Nishinaka H, Kamada Y, Ohshima T 2006 Appl. Phys. Lett. 89 262107

    [26]

    Gu X Q, Zhu L P, Ye Z Z, Ma Q B, He H P, Zhang Y Z, Zhao B H 2008 Sol. Energy Mater. Sol. Cells 92 343

计量
  • 文章访问数:  5599
  • PDF下载量:  606
  • 被引次数: 0
出版历程
  • 收稿日期:  2013-10-22
  • 修回日期:  2013-11-23
  • 刊出日期:  2014-03-05

/

返回文章
返回