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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N, Sm分别单掺杂以及Sm-N共掺杂的锐钛矿TiO2超胞模型, 对其态密度、能带结构和吸收光谱进行了计算. 结果表明: N单掺杂的锐钛矿TiO2的红移效果最强, 但Sm-N共掺杂锐钛矿TiO2的载流子寿命更长, 且共掺杂形成的体系更加稳定.
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关键词:
- Sm-N共掺锐钛矿TiO2 /
- 电子结构 /
- 吸收光谱 /
- 第一性原理
Based on first principles within density-functional theory, we establish three models of N doped anatase TiO2, Sm doped anatase TiO2 and Sm-N codoped anatase TiO2 by using the plane-wave ultrasoft pseudopotential method. We calculate their densities of states, band structures and absorption spectra. Their results show that although the N doped anatase TiO2 takes the best redshift, the Sm-N codoped anatase TiO2 makes better lifespan of electron and the Sm-N codoped anatase TiO2 is more stable.[1] Fujishima A, Honda K 1972 Nature 238 37
[2] Sanjinés R, Tang H, Berger H, Gozzo F, Margaritondo G, Lévy F 1994 J. Appl. Phys. 75 2945
[3] Tang H, Prassd K, Sanjinés R, Schmid P E, 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] Setiawati E, Kawano K 2008 J. Alloy. Compd. 451 293
[7] Prociow E L, Domaradzki J, Podhorodecki A, Borkowska A, Kaczmarek D, Misiewicz J 2007 Thin Solid Films 515 6344
[8] Bian L, Song M X, Zhou T L, Zhao X Y, Dai Q Q 2009 J. Rare Earths 27 461
[9] Xu J J, Ao Y H, Fu D G, Yuan C W 2008 J. Colloid Interf. Sci. 328 447
[10] Ma Y F, Zhang J L, Tian B Z, Chen F, Wang L Z 2010 J. Hazard. Mater. 182 386
[11] Zhang Z J, Meng D W, Wu X L 2011 Acta Phys. Sin. 60 037802 (in Chinese) [章正杰, 孟大维, 吴秀玲 2011 物理学报 60 037802]
[12] Gao P, Wu J, Liu Q J, Zhou W F 2011 Chin. Phys. B 19 087103
[13] Yamamoto T, Katayama H 1999 Jpn. J. Appl. Phys. 38 166
[14] Gao P, Zhang X J, Zhou W F, Wu J, Liu Q J 2010 J. Semiconduct. 31 3
[15] Huang D G, Liao S J, Zhou W B, Quan S Q, Liu L, He Z J, Wan J B 2009 J. Phys. Chem. Solids 70 853
[16] Zhang X J, Gao P, Liu Q J 2010 Acta Phys. Sin. 59 4930 (in Chinese) [张学军, 高攀, 柳清菊 2010 物理学报 59 4930]
[17] Ska K Z 2001 Thin Solid Films 391 229
[18] Segall M D, Lindan P J D, Probert M J 2002 J. Phys. Cond. Matt. 14 2717
[19] Marlo M 2000 J. Phys. Rev. B 62 2899
[20] Yanfa Y, AL-Jassim M M 2004 Phys. Rev. B 69 085204:1
[21] Burdett J K, Hughbanks T 1987 J. Am. Chem. Soc. 109 3639
[22] Cui X Y, Medvedeva J E, Delley B, Freeman A J, Newman N, Stampfl C 2005 Phys. Rev. Lett. 95 256404
[23] Zhao Z Y, Liu Q J, Zhu Z Q, Zhang J 2008 Acta Phys. Sin. 57 3760 (in Chinese) [赵宗彦, 柳清菊, 朱忠其, 张 瑾 2008 物理学报 57 3760]
[24] Sato J, Kobayashi H, Inoue Y 2003 J. Phys. Chem. B 107 7970
[25] Perdew J P, Mel L 1983 Phys. Rev. Lett. 51 1884
[26] Wu P G, Ma C H, Shang J K 2005 Appl. Phys. A 81 1411
[27] Wei H Y, Wu Y S, Lun N 2004 Mater. Lett. 39 1305
[28] Xu L, Tang C Q, Dai L, Tang D H, Ma X G 2007 Acta Phys. Sin. 56 1048 (in Chinese) [徐 凌, 唐超群, 戴 磊, 唐代海, 马新国 2007 物理学报 56 1048]
[29] Liang C H, Li F B, Liu C S, Lv J L, Wang X G 2009 Dyes Pigments 76 477
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[1] Fujishima A, Honda K 1972 Nature 238 37
[2] Sanjinés R, Tang H, Berger H, Gozzo F, Margaritondo G, Lévy F 1994 J. Appl. Phys. 75 2945
[3] Tang H, Prassd K, Sanjinés R, Schmid P E, 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] Setiawati E, Kawano K 2008 J. Alloy. Compd. 451 293
[7] Prociow E L, Domaradzki J, Podhorodecki A, Borkowska A, Kaczmarek D, Misiewicz J 2007 Thin Solid Films 515 6344
[8] Bian L, Song M X, Zhou T L, Zhao X Y, Dai Q Q 2009 J. Rare Earths 27 461
[9] Xu J J, Ao Y H, Fu D G, Yuan C W 2008 J. Colloid Interf. Sci. 328 447
[10] Ma Y F, Zhang J L, Tian B Z, Chen F, Wang L Z 2010 J. Hazard. Mater. 182 386
[11] Zhang Z J, Meng D W, Wu X L 2011 Acta Phys. Sin. 60 037802 (in Chinese) [章正杰, 孟大维, 吴秀玲 2011 物理学报 60 037802]
[12] Gao P, Wu J, Liu Q J, Zhou W F 2011 Chin. Phys. B 19 087103
[13] Yamamoto T, Katayama H 1999 Jpn. J. Appl. Phys. 38 166
[14] Gao P, Zhang X J, Zhou W F, Wu J, Liu Q J 2010 J. Semiconduct. 31 3
[15] Huang D G, Liao S J, Zhou W B, Quan S Q, Liu L, He Z J, Wan J B 2009 J. Phys. Chem. Solids 70 853
[16] Zhang X J, Gao P, Liu Q J 2010 Acta Phys. Sin. 59 4930 (in Chinese) [张学军, 高攀, 柳清菊 2010 物理学报 59 4930]
[17] Ska K Z 2001 Thin Solid Films 391 229
[18] Segall M D, Lindan P J D, Probert M J 2002 J. Phys. Cond. Matt. 14 2717
[19] Marlo M 2000 J. Phys. Rev. B 62 2899
[20] Yanfa Y, AL-Jassim M M 2004 Phys. Rev. B 69 085204:1
[21] Burdett J K, Hughbanks T 1987 J. Am. Chem. Soc. 109 3639
[22] Cui X Y, Medvedeva J E, Delley B, Freeman A J, Newman N, Stampfl C 2005 Phys. Rev. Lett. 95 256404
[23] Zhao Z Y, Liu Q J, Zhu Z Q, Zhang J 2008 Acta Phys. Sin. 57 3760 (in Chinese) [赵宗彦, 柳清菊, 朱忠其, 张 瑾 2008 物理学报 57 3760]
[24] Sato J, Kobayashi H, Inoue Y 2003 J. Phys. Chem. B 107 7970
[25] Perdew J P, Mel L 1983 Phys. Rev. Lett. 51 1884
[26] Wu P G, Ma C H, Shang J K 2005 Appl. Phys. A 81 1411
[27] Wei H Y, Wu Y S, Lun N 2004 Mater. Lett. 39 1305
[28] Xu L, Tang C Q, Dai L, Tang D H, Ma X G 2007 Acta Phys. Sin. 56 1048 (in Chinese) [徐 凌, 唐超群, 戴 磊, 唐代海, 马新国 2007 物理学报 56 1048]
[29] Liang C H, Li F B, Liu C S, Lv J L, Wang X G 2009 Dyes Pigments 76 477
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