Electronic structures and optical properties of Ce-doped anatase TiO<sub>2</sub> with oxygen vacancy

Zhou Shi-Wen; Peng Ping; Chen Wen-Qin; Yu Ming-Huai; Guo Hui; Yuan Zhen

doi:10.7498/aps.68.20181946

Abstract

The crystal structures, defect formation energy, electronic structures and optical properties of oxygen vacancy and/or Ce-(co)doped anatase TiO₂ are investigated by using density functional theory plus U calculations. The calculated results indicate that lattice distortion induces the enhanced octahedral dipole moment in Ce doped TiO₂ crystal when introducing oxygen vacancy into the lattice of the TiO₂ crystal, which is effective for separating the photo-excited electron-hole pairs; meanwhile, compared with the valence band of pure TiO₂ and TiO₂ mono-doped separately with Ce and oxygen vacancy, the valence band of TiO₂ co-doped with Ce and oxygen vacancy broadens drastically, which is mainly contributed from the electronic states of Ce 5d, Ti 4s and O 2p in the valence band shifting toward the lower energy direction. As a result, Ce doped TiO₂ with oxygen vacancy is beneficial to the mobility of photo-generated carriers in TiO₂. Similarly, the anti-bonding states also move toward the lower band energy direction, which are formed by the mixture of Ce 4f, Ce 5d, Ti 3d, and O 2p orbits in the conduction band. Due to these shifts, the energy gap of Ce and oxygen vacancy codoped TiO₂ is narrowed to 2.67 eV with the emerge of the occupied impurity energy levels near Fermi level. Because of the above-mentioned excellence features, the absorption spectra for doped systems exhibit remarkable red-shift, especially, the intensity of optical absorption of TiO₂ co-doped with Ce and oxygen vacancy in the visible region and the infra-red region are obviously stronger than those of the Ce mono-doped TiO₂. When introducing oxygen vacancy into the Ce-doped system, the calculated conduction band energy edge position changes from −0.27 eV to −0.32 eV, which implies that the reducing power of the conduction band edge of TiO₂ is remarkably enhanced. More fascinatingly, the calculated band energy edges for the Ce and oxygen vacancy codoped TiO₂ can satisfy the basic requirement for water splitting under visible light irradiation. In conclusion, Ce and oxygen vacancy co-doped system can effectively strengthen the photo-catalytic activity of TiO₂ and improve the utilization of the solar light; and our calculated results provide a powerful theoretical basis for the applications of the Ce and oxygen vacancy co-doped anatase TiO₂ in visible-light-driven water splitting in the future research.

Keywords:

Authors and contacts

1.
College of Materials and Chemical Engineering, Hainan University, Haikou 570228, China
2.
College of Materials Science and Engineering, Hunan University, Changsha 410082, China

Corresponding author: Zhou Shi-Wen, swzhou@hainu.edu.cn ; Peng Ping, ppeng@hnu.edu.cn ;

Funds: Project supported by the Natural Science Foundation of Hainan Province, China (Grant Nos. 117085, 20165193).

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References

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图 1 2 × 2 × 1的超胞结构图(红色球为O, 灰色球为Ti, 蓝色球表示Ce原子的掺杂位置, 红色虚圆圈表示O_V的位置)　(a) Pure TiO₂; (b) Ce-TiO₂; (c) O_V-TiO₂; (d) Ce/O_V-TiO₂

Figure 1. The 2 × 2 × 1 supercell structure of various supercell models (the red, grey and blue balls represent O, Ti and Ce atoms, respectively; the imaginary red circle shows the position of oxygen vacancy): (a) Pure anatase TiO₂; (b) Ce-TiO₂; (c) O_V-TiO₂; (d) Ce/O_V-TiO₂.

DownLoad: Full-Size Img PowerPoint

图 2 纯TiO₂和Ce/O_V掺杂TiO₂的能带结构图(图中虚线代表费米能级E_F)　(a) Pure TiO₂; (b) Ce-TiO₂; (c) O_V-TiO₂; (d) Ce/O_V-TiO₂

Figure 2. Band structure of anatase TiO₂ before and after doping (the dashed lines represent the Fermi level, E_F): (a) Pure TiO₂; (b) Ce-doped TiO₂; (c) O_V-TiO₂; (d) Ce/O_V-TiO₂.

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图 3 纯TiO₂和Ce/O_V掺杂TiO₂的态密度图(图中虚线代表费米能级E_F)　(a) Pure TiO₂; (b) Ce-TiO₂; (c) O_V-TiO₂; (d) Ce/O_V-TiO₂

Figure 3. Comparison of partial density of states of anatase TiO₂ before and after doping (the dashed lines represent the Fermi level, E_F): (a) Pure TiO₂; (b) Ce-doped TiO₂; (c) O_V-TiO₂; (d) Ce/O_V-TiO₂.

DownLoad: Full-Size Img PowerPoint

图 4 Ce/O_V掺杂锐钛矿相TiO₂的能带带边位置示意图(图中各带边位置的电位均以NHE的电位为参考零点, 粗黑线代表忽略杂质能级时的带边位置, 细红线代表考虑杂质能级时的带边位置)

Figure 4. Calculated band energy positions of pure TiO₂, Ce-TiO₂, O_V-TiO₂, Ce/O_V-TiO₂ (the energy scale is indicated by the normal hydrogen electrode in electron volts as a reference; the short thick lines and fine red lines represent the band energy positions of TiO₂ by neglecting and considering the impurity levels, respectively).

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图 5 Ce/O_V掺杂锐钛矿TiO₂的光吸收谱(插图为可见光区光吸收谱的放大图)

Figure 5. Absorption spectra of pure and different doping TiO₂ models (inset is the expanded absorption spectra in the visible region).

DownLoad: Full-Size Img PowerPoint

表 1 采用GGA, GGA + U, LDA及LDA + U方法计算得到的纯锐钛矿相TiO₂的晶格参数和带隙宽度

Table 1. Lattice parameters and band gap width of pure anatase TiO₂ calculated at the GGA, GGA + U, LDA and LDA + U levels of theory.

参量	GGA	GGA + U	LDA	LDA + U	Experiment	Theory	Error%
a/nm	0.3791	0.3897	0.3745	0.3806	0.3785^[26]	0.3831^[29]	0.5548
b/nm	0.3791	0.3897	0.3745	0.3806	0.3785^[26]	0.3831^[29]	0.5548
c/nm	0.9805	0.9925	0.9447	0.9674	0.9514^[26]	0.9631^[29]	1.6817
c/a	2.5860	2.5470	2.5230	2.5410	2.5140^[26]	2.5140^[29]	1.0739
u	0.2050	0.2050	0.2080	0.2070	—	0.2050^[29]	—
d_ap/nm	0.2011	0.2031	0.1966	0.2005	0.1980^[27]	0.1973^[29]	1.2626
d_eq/nm	0.1946	0.2000	0.1914	0.1948	0.1934^[28]	0.1930^[29]	0.7238
E_g/eV	2.18	3.18	2.16	3.12	3.32^[24]	3.23^[29]	—
注: d_ap, d_eq分别表示Ti—O长键和短键的键长; 误差指LDA + U方法相对于实验值的误差.

DownLoad: CSV

表 2 Ce/O_V单(共)掺杂锐钛矿相TiO₂弛豫后的晶胞参数

Table 2. Lattice parameters of Ce/O_V single and co-doped anatase TiO₂ after the structure relaxation.

参量	Ce-TiO₂			O_V-TiO₂	Ce/O_V-TiO₂
参量	This work	Experiment	Other theory	This work	This work
a/nm	0.3822	0.3789^[25]	0.3980^[31]	0.3789	0.3827
b/nm	0.3833	—	0.3980^[31]	0.3793	0.3798
c/nm	0.9956	0.9509^[25]	0.9757^[31]	0.9824	1.0090
d_ap/nm	0.2225	—	0.2273^[32]	0.2012	0.2233
d_eq/nm	0.2183	—	0.2119^[32]	0.1946	0.2252
注: d_ap, d_eq分别表示Ce-TiO₂, Ce/O_V-TiO₂中Ce—O长键和短键的键长, 对于O_V-TiO₂则表示Ti—O长键和短键的平均键长.

DownLoad: CSV

表 3 Ce/O_V掺杂锐钛矿相TiO₂的缺陷形成能(E_f)、平均净电荷(q)和平均偶极矩(p)

Table 3. Defect formation energy, average net charges and average dipole moment of Ce/O_V doped TiO₂ supercell after the structure relaxation.

Model	E_f/eV		q/e			p/Debye
Model	Ti-rich	O-rich	O	Ti	Ce	p/Debye
Pure TiO₂	—	—	−0.720	1.440	—	0.0000
Ce-TiO₂	10.42	1.16	−0.719	1.405	1.920	0.0168
O_V-TiO₂	1.02	5.65	−0.727	1.412	—	0.0668
Ce/O_V-TiO₂	−15.84	−20.48	−0.725	1.373	1.920	0.0251

DownLoad: CSV

[1]	Fujishma A, Honda K 1972 Nature 238 37 Google Scholar
[2]	Feng N D, Wang Q, Zheng A M, Zhang Z F, Fan J, Liu S B, Amoureux J P, Deng F 2013 J. Am. Chem. Soc. 135 1607 Google Scholar
[3]	O’Regan B, Grätzel M 1991 Nature 3535 737 Google Scholar
[4]	封玉凤, 王利新 2013 玻璃与搪瓷 41 39 Google Scholar Feng Y F, Wang L X 2013 Glass & Enamel 41 39 Google Scholar
[5]	Bai H W, Liu L, Liu Z YM, Sun D D 2013 Water Res. 47 4126 Google Scholar
[6]	Khan S U M, Al-Shahry M, Ingler W B 2002 Science 297 2243 Google Scholar
[7]	Zhang J L, Wu Y M, Xing M Y, Leghari S A K, Sajjad S 2010 Energ. Environ. Sci. 3 715 Google Scholar
[8]	Gai Y Q, Li J B, Li S S, Xia J B, Wei S H 2009 Phys. Rev. Lett. 102 036402 Google Scholar
[9]	Asahi R, Morikawa T, Ohwaki T, Aoki K, Taga Y 2001 Science 293 269 Google Scholar
[10]	Angelis F D, Vitillaro G, Kavan L, Nazeeruddin M K, Grätzel M 2012 J. Phys. Chem. C 116 18124 Google Scholar
[11]	Mazierski P, Lisowski W, Grzyb T, Winiarski M J, Klimczuk T, Mikołajczyk A, Flisikowski J, Hirsch A, Kołakowska A, Puzyn T, Zaleska-Medynska A, Nadolna J 2017 Appl. Catal. B: Environ. 205 376 Google Scholar
[12]	Du Y, Du M, Qiao Y, Dai J, Xu J, Yang P 2007 Colloid J. 69 695 Google Scholar
[13]	Nasir M, Xi Z H, Xing M Y, Zhang J L, Chen F, Tian B Z, Bagwasi S 2013 J. Phys. Chem. C 117 9520 Google Scholar
[14]	Li F B, Li X Z, Hou M F, Cheah K W, Choy W C H 2005 Appl. Catal. A: Gen. 285 181 Google Scholar
[15]	Xiao G, Huang X, Liao X P, Shi B 2013 J. Phys. Chem. C 117 9739 Google Scholar
[16]	Fu C, Li T Z, Qi J S, Pan J, Chen S H, Cheng C 2010 Chem. Phys. Lett. 494 117 Google Scholar
[17]	Wei G D, Wei L, Chen Y X, Yan S S, Tian Y, Mei L G, Jiao J 2017 J. Alloy. Compd. 695 2261 Google Scholar
[18]	占昌朝, 许建, 曹小华, 徐冰洁, 李晨琪, 章志凯, 金文雄 2018 硅酸盐学报 46 564 Google Scholar Zhan C C, Xu J, Cao X H, Xu B J, Li C Q, Zhang Z K, Jin W X 2018 J. Chin. Ceram. Soc. 46 564 Google Scholar
[19]	Yang Y Q, Yin L C, Gong Y, Niu P, Wang J Q, Gu L, Chen X Q, Liu G, Wang L Z, Cheng H M 2018 Adv. Mater. 30 1704479 Google Scholar
[20]	Long R, English N J 2009 J. Phys. Chem. C 113 8373 Google Scholar
[21]	Zhou S W, Liu J, Peng P, Chen W Q 2015 Mod. Phys. Lett. B 29 1550249 Google Scholar
[22]	Anisimov V I, Zaanen J, Andersen O K 1991 Phys. Rev. B 44 943 Google Scholar
[23]	Han X P, Lee J C, Yoo H I 2009 Phys. Rev. B 79 100403(R)Google Scholar
[24]	Tang H, Berger H, Schmid P E, Lévy F, Burri G 1993 Solid State Commun. 87 847 Google Scholar
[25]	Lenka M, Kamila K , Martin R, Libor C, Alice H, Pavlína P, Zdenek M, Lucie O, Anna W, PiotrK P, Andrzej K 2014 Appl. Catal. B: Environ. 152−153 172 Google Scholar
[26]	Howard C J, Sabine T M, Dickson F 1991 Acta Crystallogr. Sec. B 47 462 Google Scholar
[27]	Mo S D, Ching W Y 1995 Phys. Rev. B 51 13023 Google Scholar
[28]	Burdett J K, Hughbanks T, Miller G J, Richardson J W J, Smith J V 1987 J. Am. Chem. Soc. 109 3639 Google Scholar
[29]	徐金荣, 王影, 朱兴凤, 李平, 张莉 2012 物理学报 20 207103 Google Scholar Xu J R, Wang Y, Zhu X F, Li P, Zhang L 2012 Acta Phys. Sin. 20 207103 Google Scholar
[30]	Sutassana N P, Sukit L, Jaejun Y 2017 Appl. Catal. B: Environ. 200 1 Google Scholar
[31]	Zhang Y G, Wang Y X 2011 J. Appl. Phys. 110 033519 Google Scholar
[32]	Anderson R A, Albert B, Ieda M G, Julio R S, Francesc I 2014 J. Phys. Chem. C 118 9677 Google Scholar
[33]	Wu H C, Lin Y S, Lin S W 2013 Int. J. Photoenergy 2013 289328 Google Scholar
[34]	Vinothkumar N, De M 2014 Mater. Renew. Sustain. Energy 3 25 Google Scholar
[35]	Zhang H M, Yu X H, Mcleod J A, Sun X H 2014 Chem. Phys. Lett. 612 106 Google Scholar
[36]	Rumaiz A K, Woicik J C, Cockayne E, Lin H Y, Jaffari H G, Shah S I 2009 Appl. Phys. Lett. 95 262111 Google Scholar
[37]	赵宗彦, 柳清菊, 朱忠其, 张瑾, 刘强 2008 功能材料 39 953 Google Scholar Zhao Z Y, Liu Q J, Zhu Z Q, Zhang J, Liu Q 2008 J. Funct. Mater. 39 953 Google Scholar
[38]	Tang J, Durrant J R, Klug D R 2008 J. Am. Chem. Soc. 130 13885 Google Scholar
[39]	Linsebigler A L, Lu G Q, Yates J T 1995 Chem. Rev. 95 735 Google Scholar
[40]	Liu S, Liu X P, Chen Y S, Jiang R Y 2010 J. Alloy. Compd. 506 877 Google Scholar
[41]	Chen X B, Shen S H, Guo L J, Mao S S 2010 Chem. Rev. 110 6503 Google Scholar
[42]	Brown G F, Wu J Q 2009 Laser Photon. Rev. 3 394 Google Scholar
[43]	Sun J, Wang H T, He J L, Tian Y J 2005 Phys. Rev. B 71 125132 Google Scholar
[44]	Yan N N, Zhu Z Q, Zhang J, Zhao Z Y, Liu Q J 2012 Mater. Res. Bull. 47 1869 Google Scholar

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Electronic structures and optical properties of Ce-doped anatase TiO₂ with oxygen vacancy

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Corresponding author: Zhou Shi-Wen, swzhou@hainu.edu.cn ; Peng Ping, ppeng@hnu.edu.cn ;

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Article

留言板

Electronic structures and optical properties of Ce-doped anatase TiO2 with oxygen vacancy

Abstract

Authors and contacts

Corresponding author: Zhou Shi-Wen, swzhou@hainu.edu.cn ; Peng Ping, ppeng@hnu.edu.cn ;

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Electronic structures and optical properties of Ce-doped anatase TiO₂ with oxygen vacancy