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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.
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Keywords:
- Pr heavy doped TiO2 /
- first-principles /
- electronic structure /
- absorption spectrum
[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
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[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
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