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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
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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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