Electronic structures and optical properties of transition metals (Fe, Co, Ni, Zn) doped rutile TiO2

Zhang Xiao-Chao; Zhao Li-Jun; Fan Cai-Mei; Liang Zhen-Hai; Han Pei-De

doi:10.7498/aps.61.077101

Abstract

The geometric structures of transition metals (Fe, Co, Ni and Zn) doped rutile TiO2 are studied using the first-principles method based on the density functional theory. The lattice parameters, the electronic energy band structure, and the optical properties are calculated and discussed. The results show that the errors between calculated and experimental values of lattice parameters are less than 3.6%. Appropriate dopants of transition metal ions not only influence the band structure of rutile TiO2 system and broaden the scope of light absorption, but also play an important role in trapping electrons, improving the effective separation of electronic-hole pair and enhancing light absorption ability. The optimum Fe, Co, Ni, Zn doped rutile TiO2 systems in theory are Ti0.75Fe0.25O2, Ti0.75Co0.25O2, Ti0.75Ni0.25O2, Ti0.17Zn0.17O2, respectively. The 3d orbits of Fe, Co, Ni split into two groups of energy bands, t2g and eg states contribute to the higher level of valence band and the lower level of conduction band, respectively, which is conducive to the generation of electronic-hole pair and the enhancement of photocatalytic performance of rutile TiO2. Zn 3d orbit is completely filled with electrons, and the electrons are hardly excited, so the photocatalytic activity of rutile TiO2 is not obviously improved.

Keywords:

Authors and contacts

1.
College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, China;
2.
College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China
Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 20876104, 20771080), and the Key Science and Technology Program of Shanxi Province, China (Grant No. 20090311082).

References

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Cited By

[1]	Fujishima A, Hond A K 1972 Nature 238 37
[2]	Khan S U M, Al-Shahry M, Ingler Jr W B 2002 Science 297 2243
[3]	Niishiro R, Kato H, Kuto A 2005 Phys. Chem. Chem. Phys. 7 2241
[4]	Wang J, Zhang G, Zhang Z H, Zhang X D, Zhao G, Wen F Y, Pan Z J, Li Y, Zhang P, Kang P L 2006 Water Res. 40 2143
[5]	Chen X B, Liu L, Yu P Y, Mao S S 2011 Science 331 746
[6]	Zhao J, Yang X 2003 Build. Environ. 38 645
[7]	O’Regan B, Grätzel M 1991 Nature 353 737
[8]	Bach U, Lupo D, Comte P, J. Moser E, Weissörtel F, Salbeck J, Spreitzer H, Grätzel M 1998 Nature 395 583
[9]	Burdett J K, Hughbanks T, Miller G J, Richardson Jr J W, Smith J V 1987 J. Am. Chem. Soc. 109 3639
[10]	Litter M I 1999 Appl. Catal. B: Environ. 23 89
[11]	Luan Y, Fu P F, Dai X G, Du Z W 2004 Prog. in Chem. 16 738(in Chinese) [栾勇, 傅平丰, 戴学刚, 杜竹玮 2004 化学进展 16 738]
[12]	Eslava S, McPartlin M, Thomson R I, Rawson J M, Wright D S 2010 Inorg. Chem. 49 11532
[13]	Melghit K, Al-Shukeili O S, Al-Amri I 2009 Ceram. Int. 35 433
[14]	Barakat M A, Schaeffer H, Hayes G, Ismat-Shah S 2004 Appl. Catal. B: Environ. 57 23
[15]	Uhm Y R, Woo S H, Kim W W, Kimb S J, Rhee C K 2006 J. Magn. Magn. Mater. 304 e781
[16]	Jing L Q, Xin B F, Yuan F L, Xue L P, Wang B Q, Fu H G 2006 J. Phys. Chem. B 110 17860
[17]	Liu G G, Zhang X Z, Xu Y J, Niu X S, Zheng L Q, Ding X J 2005 Chemosph. 59 1367
[18]	Choi W, Termin A, Hoffmann M R 1994 J. Phys. Chem. 98 13669
[19]	Gao G Y, Yao K L, Liu Z L 2006 Phys. Lett. A 359 523
[20]	Wendt S, Sprunger P T, Lira E, Madsen G K H, Li Z, Hansen J, Matthiesen J, Blekinge-Rasmussen A, L gsgaard E, Hammer B, Besenbacher F 2008 Science 320 1755
[21]	Zhang Z J, Meng D W, Wu X L, He K H, Fan X Y, Liu W P, Huang L W, Zheng J P 2011 Acta Phys. Sin. 60 037802 (in Chinese) [章正杰, 孟大维, 吴秀玲, 何开华, 樊孝玉, 刘卫平, 黄利武, 郑建平 2011 物理学报 60 037802]
[22]	Restori R, Schwarzenbach D, Schneider J R 1987 Acta Cryst. B 43 251
[23]	Hohenberg P, Kohn W 1964 Phys. Rev. 136 B864
[24]	Segall M D, Lindan P L D, Probert M J 2002 J. Phys. Condens. Matt. 14 2717
[25]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[26]	Monkhorst H J, Pack J D, Freeman D L 1979 Solid State Commun.29 723
[27]	Umebayashi T, Yamaki T, Itoh H, Asai K 2002 J. Phys. Chem. Solids 63 1909
[28]	Hossain F M, Murch G E, Sheppard L, Nowotny J 2007 Solid State Ionics 178 319
[29]	Bian L, Song M X, Zhou T L, Zhao X Y, Dai Q Q 2009 J. Rare Earths 27 461
[30]	Yu X H, Li C S, Tang A, Ling Y, Tang T A, Wu Q, Kong J J 2010 Comput. Mater. Sci. 49 430
[31]	Perdew J P 1983 Phys. Rev. Lett. 51 1884
[32]	Zhao X 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]
[33]	Baizaee S M, Mousavi N 2009 Physica B 404 2111
[34]	Karakitsou K E, Verykios X E 1993 Phys. Chem. 97 1184
[35]	Ding T, Liu Z F, Song K 2008 Prog. in Chem. 20 1283 (in Chi-nese) [丁涛, 刘占芳, 宋恺 2008 化学进展 20 1283]
[36]	Wantala K, Laokiat L, Khemthong P, Grisdanurak N, Fukaya K 2010 J. Taiwan Inst. Chem. Eng. 41 612
[37]	Wang X H, Li J G, Kamiyama H, Katada M, Ohashi N, Moriyoshi Y, Ishigaki T 2005 J. Am. Chem. Soc. 127 10982
[38]	Kim S, Gislason J J, Morton R W, Pan X Q, Sun H P, Laine R M 2004 Chem. Mater. 16 2336
[39]	Xu X G, Jiang Y, Yu G H, Liu Q L, Geng W T 2008 Phys. Lett. A372 2098
[40]	Geng W T, Kim K S 2003 Phys. Rev. B 68 125203
[41]	Chen Q L, Tang C Q 2006 J. Mater. Sci. Engin. 24 514 (in Chi-nese) [陈琦丽, 唐超群 2006 材料科学与工程学报 24 514]

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Vol. 61, Issue 7 - 2012-04-05

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