<trans-title xml:lang="en">Electronic structures and optical properties of Ce-doped anatase TiO<sub>2</sub> with oxygen vacancy </trans-title>

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

doi:10.7498/aps.68.20181946

Acta Physica Sinica, Volume. 68, Issue 3, 037101-1(2019)

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

Shi-Wen Zhou1,*... Ping Peng2,*, Wen-Qin Chen1, Ming-Huai Yu1, Hui Guo1 and Zhen Yuan1 |Show fewer author(s)

Author Affiliations

¹College of Materials and Chemical Engineering, Hainan University, Haikou 570228, China

²College of Materials Science and Engineering, Hunan University, Changsha 410082, China

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Fig. 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. 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

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Fig. 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. 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

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Fig. 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. 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

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Fig. 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). 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)

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

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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.
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

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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.
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

参量	GGA	GGA + U	LDA	LDA + U	Experiment	Theory	Error%
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.
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]	—

Table 2.
Lattice parameters of Ce/O_V single and co-doped anatase TiO₂ after the structure relaxation.
Ce/O_V单(共)掺杂锐钛矿相TiO₂弛豫后的晶胞参数

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Table 2.
Lattice parameters of Ce/O_V single and co-doped anatase TiO₂ after the structure relaxation.
Ce/O_V单(共)掺杂锐钛矿相TiO₂弛豫后的晶胞参数

参量	Ce-TiO₂			O_V-TiO₂	Ce/O_V-TiO₂
参量	This work	Experiment	Other theory	This work	This work
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.
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

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

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

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

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Shi-Wen Zhou, Ping Peng, Wen-Qin Chen, Ming-Huai Yu, Hui Guo, Zhen Yuan. Electronic structures and optical properties of Ce-doped anatase TiO₂ with oxygen vacancy [J]. Acta Physica Sinica, 2019, 68(3): 037101-1

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Paper Information

Category:

Received: Nov. 1, 2018

Accepted: --

Published Online: Oct. 28, 2019

The Author Email: Peng Ping (ppeng@hnu.edu.cn)

DOI:10.7498/aps.68.20181946

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Nuclear physics

Particles and fields

Particle and nuclear astrophysics and cosmology

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. 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. 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 2. Lattice parameters of Ce/OV single and co-doped anatase TiO2 after the structure relaxation. Ce/OV单(共)掺杂锐钛矿相TiO2弛豫后的晶胞参数

Table 2. Lattice parameters of Ce/OV single and co-doped anatase TiO2 after the structure relaxation. Ce/OV单(共)掺杂锐钛矿相TiO2弛豫后的晶胞参数

Table 3. Defect formation energy, average net charges and average dipole moment of Ce/OV doped TiO2 supercell after the structure relaxation. Ce/OV掺杂锐钛矿相TiO2的缺陷形成能(Ef)、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/OV doped TiO2 supercell after the structure relaxation. Ce/OV掺杂锐钛矿相TiO2的缺陷形成能(Ef)、平均净电荷(q)和平均偶极矩(p)

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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.
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.
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 2.
Lattice parameters of Ce/O_V single and co-doped anatase TiO₂ after the structure relaxation.
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.
Ce/O_V单(共)掺杂锐钛矿相TiO₂弛豫后的晶胞参数

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