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采用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,建立了不同Eu掺杂量的锐钛矿相TiO2超胞模型,计算了其态密度、差分电荷密度、能带结构和吸收光谱.结果发现:掺杂后Eu在TiO2的禁带中产生杂质能级.通过对比两种不同Eu掺杂量(1.39at%和2.08at%)下的锐钛矿TiO2的能带结构,发现掺杂量越高,杂质能级越向深能级方向移动,说明电子复合率随杂质浓度增加而增加,即电子寿命变小,同时吸收光谱红移越显著,强度越强.根据实际需要,可在锐钛矿TiO2中适量掺杂Eu,在适当减少电子寿命情况下,使吸收光谱红移.
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关键词:
- Eu掺锐钛矿TiO2 /
- 电子寿命 /
- 吸收光谱 /
- 第一性原理
Based on first principles within the density-functional theory, we establish three different concentration Eu-doping anatase TiO2 models by using the plane-wave ultrasoft pseudopotential method. We calculate the density of states, the electron density difference, the band structure and the absorption spectrum. The results show that Eu creates an impurity level in the band gap of TiO2 and a redshift in absorption spectrum of anatase TiO2. By comparing the bands of anatase TiO2, with two different Eu-doping concentrations (1.39 at% and 2.08 at%) we find that more Eu atoms make the impurity level deeper, the recombination rate bigger, and the electron lifespan shorter.-
Keywords:
- Eu-doping anataseTiO2 /
- lifespan of electron /
- absorption spectrum /
- first-principles
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[2] Sanjinès R, Tang H, Berger H, Gozzo F, Margaritondo G, Lévy F 1994 J. Appl. Phys. 75 2945
[3] Tang H, Prassd K, Sanjine`s R, Schmid PE, Levy F 1994 J. Appl. Phys. 75 2042
[4] Forro L, Chauvet O, Emin D, Zuppiroli L 1994 J. Appl. Phys. 75 633
[5] Keith M G, James R C 1992 Phys. Rev. B 46 1284
[6] Huang C Y, Zhang L C, Li X H 2008 Chinese Journal of Catalysis29 2 (in Chinese) [黄翠英, 张澜萃, 李晓辉 2008 催化学报 29 2]
[7] Setiawati E, Kawano K 2008 Journal of Alloys and Compounds 451 293
[8] Prociow E L, Domaradzki J, Podhorodecki A, Borkowska A, Kaczmarek D, Misiewicz J 2007 Thin solid films 515 6344
[9] Bian L, Song M X, Zhou T L, Zhao X Y, Dai Q Q 2009 Journal of Rare Earths 27 461
[10] Hou Q Y, Zhang Y, Zhang T 2008 Acta Phys. Sin. 57 3155 (in Chinese) [侯清玉, 张跃, 张涛 2008 物理学报 57 3155]
[11] Zhao Z Y, Liu Q J, Zhang J, Zhu Z Q 2007 Acta Phys. Sin. 56 6592 (in Chinese) [赵宗彦, 柳清菊, 张瑾, 朱忠其 2007 物理学报 56 6592]
[12] Hou T H 2006 Ph. D. Dissertation (Chengdu: Sichuan Univer-sity) p51—52 (in Chinese) [侯廷红 2006 博士学位论文 (成都:四川大学) 第51--52页]
[13] Masashi I, Li J G, Norio K, Yusuke M, Hiromi H, Takamasa I 2008 Thin Solid Films 516 6640
[14] Zeng Q G, Ding Z J, Zhang Z M 2007 J. Mater Sci. 42 3778
[15] Ska K Z 2001 J. Thin Solid Films. 391 229
[16] Segall M D, Lindan P J D, Probert M J 2002 J. Phys. Cond. Matt.14 2717
[17] Marlo M 2000 J. Phys. Rev. B 62 2899
[18] Yanfa Y, AL-Jassim M M 2004 Phys. Rev. B 69 085204
[19] Burdett J K, Hughbanks T 1987 J. Am. Chem. Soc. 109 3639
[20] Cui X Y, Medvedeva J E, Delley B, Freeman A J, Newman N, Stampfl C 2005 Phys. Rev. Lett. E 95 25604
[21] Wu Y C, Chen T S, Jie T, Li G H, Zheng Z X, Zhang L D 2005 Journal of f Unctional Materials Contents 36 124 (in Chinese) [吴玉程, 陈挺松, 解挺, 李广海, 郑治祥, 张立德 2008 功能材料 36 124]
[22] Lu Q, Cheng X L, Yang X D, Fan Y H 2009 Acta Phys. Sin. 58 2684 (in Chinese) [刘强, 程新路, 杨向东, 范勇恒 2009 物理学报 58 2684]
[23] Chen S Y, Ting C C, Wei F 2003 Thin Solid Films 434 171
[24] Perdew J P, Mel L 1983 Phys.Rev. Lett. 51 1884
[25] Huang K, Han R Q 1988 Solid Physics 338 (in Chinese) [黄昆著、韩汝琦改编 1988 固体物理学 3第38页]
[26] Zhang F C, Deng Z H, Yan J F, Yun J N, Zhang Z Y 2005 Electronic Components & Materials 24 4 (in Chinese) [张富春, 邓周虎, 阎军锋, 允江妮, 张志勇 2005 电子元件与材料 24 4]
[27] Xu L, Tang C Q, Qian J 2009 Acta Phys. Sin. 59 2721 (in Chi-nese) [徐凌, 唐超群, 钱俊 2009 物理学报 59 2721]
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[1] Fujishima A, Honda K 1972 Nature 238 37
[2] Sanjinès R, Tang H, Berger H, Gozzo F, Margaritondo G, Lévy F 1994 J. Appl. Phys. 75 2945
[3] Tang H, Prassd K, Sanjine`s R, Schmid PE, Levy F 1994 J. Appl. Phys. 75 2042
[4] Forro L, Chauvet O, Emin D, Zuppiroli L 1994 J. Appl. Phys. 75 633
[5] Keith M G, James R C 1992 Phys. Rev. B 46 1284
[6] Huang C Y, Zhang L C, Li X H 2008 Chinese Journal of Catalysis29 2 (in Chinese) [黄翠英, 张澜萃, 李晓辉 2008 催化学报 29 2]
[7] Setiawati E, Kawano K 2008 Journal of Alloys and Compounds 451 293
[8] Prociow E L, Domaradzki J, Podhorodecki A, Borkowska A, Kaczmarek D, Misiewicz J 2007 Thin solid films 515 6344
[9] Bian L, Song M X, Zhou T L, Zhao X Y, Dai Q Q 2009 Journal of Rare Earths 27 461
[10] Hou Q Y, Zhang Y, Zhang T 2008 Acta Phys. Sin. 57 3155 (in Chinese) [侯清玉, 张跃, 张涛 2008 物理学报 57 3155]
[11] Zhao Z Y, Liu Q J, Zhang J, Zhu Z Q 2007 Acta Phys. Sin. 56 6592 (in Chinese) [赵宗彦, 柳清菊, 张瑾, 朱忠其 2007 物理学报 56 6592]
[12] Hou T H 2006 Ph. D. Dissertation (Chengdu: Sichuan Univer-sity) p51—52 (in Chinese) [侯廷红 2006 博士学位论文 (成都:四川大学) 第51--52页]
[13] Masashi I, Li J G, Norio K, Yusuke M, Hiromi H, Takamasa I 2008 Thin Solid Films 516 6640
[14] Zeng Q G, Ding Z J, Zhang Z M 2007 J. Mater Sci. 42 3778
[15] Ska K Z 2001 J. Thin Solid Films. 391 229
[16] Segall M D, Lindan P J D, Probert M J 2002 J. Phys. Cond. Matt.14 2717
[17] Marlo M 2000 J. Phys. Rev. B 62 2899
[18] Yanfa Y, AL-Jassim M M 2004 Phys. Rev. B 69 085204
[19] Burdett J K, Hughbanks T 1987 J. Am. Chem. Soc. 109 3639
[20] Cui X Y, Medvedeva J E, Delley B, Freeman A J, Newman N, Stampfl C 2005 Phys. Rev. Lett. E 95 25604
[21] Wu Y C, Chen T S, Jie T, Li G H, Zheng Z X, Zhang L D 2005 Journal of f Unctional Materials Contents 36 124 (in Chinese) [吴玉程, 陈挺松, 解挺, 李广海, 郑治祥, 张立德 2008 功能材料 36 124]
[22] Lu Q, Cheng X L, Yang X D, Fan Y H 2009 Acta Phys. Sin. 58 2684 (in Chinese) [刘强, 程新路, 杨向东, 范勇恒 2009 物理学报 58 2684]
[23] Chen S Y, Ting C C, Wei F 2003 Thin Solid Films 434 171
[24] Perdew J P, Mel L 1983 Phys.Rev. Lett. 51 1884
[25] Huang K, Han R Q 1988 Solid Physics 338 (in Chinese) [黄昆著、韩汝琦改编 1988 固体物理学 3第38页]
[26] Zhang F C, Deng Z H, Yan J F, Yun J N, Zhang Z Y 2005 Electronic Components & Materials 24 4 (in Chinese) [张富春, 邓周虎, 阎军锋, 允江妮, 张志勇 2005 电子元件与材料 24 4]
[27] Xu L, Tang C Q, Qian J 2009 Acta Phys. Sin. 59 2721 (in Chi-nese) [徐凌, 唐超群, 钱俊 2009 物理学报 59 2721]
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