First-principles calculations of local structure and electronic properties of Er<sup>3+</sup>-doped TiO<sub>2</sub>

Chen Guang-Ping; Yang Jin-Ni; Qiao Chang-Bing; Huang Lu-Jun; Yu Jing

doi:10.7498/aps.71.20221847

Abstract

Trivalent rare earth erbium ion (Er³⁺) doped titanium oxide (TiO₂) can possess a very wide range of applications due to its excellent optoelectronic properties, thus standing out among many rare-earth-doped luminescent crystals. However, the issues regarding local structure and electronic properties have not been finalized. To address these problems, the CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) method combined with the first-principles calculations is employed, and many converged structures of Er³⁺-doped TiO₂ are successfully obtained. Further structural optimization is performed by using the VASP (Vienna ab initio simulation package) software package, and we report for the first time that the lowest energy structure of Er³⁺-doped TiO₂ has the $ P\overline 4 $m2 symmetry. It can be observed that the doped Er³⁺ ions enter into the host crystal and occupy the positions of Ti⁴⁺ ions, resulting in structural distortion, which eventually leads the local Er³⁺ coordination site symmetry to reduce from D_2d into C_2v. We speculate that there are two reasons: 1) the difference in charge between Er³⁺ ions and Ti⁴⁺ ions leads to charge compensation; 2) the difference between their electron radii is obvious: the radius is 0.0881 for Er³⁺ ion and 0.0881 for Ti⁴⁺ ion. In addition, during the structural search, we also find many metastable structures that may exist at a special temperature or pressure, which play an important role in the studying of structural evolution. When the electronic band structure of the Er³⁺-doped TiO₂ system is calculated, we adopt the method of local density approximation (LDA) combined with the on-site Coulomb repulsion parameter U to accurately describe the strongly correlated system. For the specific value of U, we adopt 3.5 eV and 7.6 eV to describe the strong correlation of 3d electrons of Ti⁴⁺ ions and 4f electrons of Er³⁺ ions, respectively. According to the calculation of electronic properties, the band gap value of Er³⁺ doped TiO₂ is about 2.27 eV, which is lower than that of the host crystal (E_g = 2.40 eV). The results show that the reduction in the band gap is mainly caused by the f state of Er³⁺ ions. The doping of Er ion does reduce the band gap value, but it does not change the conductivity of the system, which have great application prospect in diode-pumped laser. These findings not only provide the data for further exploring the properties and applications of Er³⁺:TiO₂ crystals, but also present an approach to studying other rare-earth-doped crystalline materials.

Keywords:

Authors and contacts

1.
College of Intelligent Manufacturing, Sichuan University of Arts and Science, DaZhou 635000, China
2.
Industry Technology Research Institute of Intelligent Manufacturing, Sichuan University of Arts and Science, Dazhou 635000, China
3.
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

Corresponding author: Chen Guang-Ping, chengp205@126.com

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 12075163, 12175129, 11775253, 12175027, 11875010) and the Science Foundation of Sichuan Arts and Science University, China (Grant No. 2018SCL008Y)

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References

[1]	钟淑琳, 仇家豪, 罗文崴, 吴木生 2021 物理学报 70 158203 Google Scholar Zhong S L, Qiu J H, Luo W W, Wu M S 2021 Acta Phys. Sin. 70 158203 Google Scholar
[2]	孟勇军, 李洪, 唐建伟, 陈学文 2022 物理学报 71 027801 Google Scholar Meng Y J, Li H, Tang J W, Chen X W 2022 Acta Phys. Sin. 71 027801 Google Scholar
[3]	Wu B, Zhao L, Wang Y, Dong H, Yu H 2019 RSC Adv. 9 42228 Google Scholar
[4]	Menezes L D S, Araújo C B D 2015 J. Braz. Chem. Soc. 26 2405
[5]	Stengl V, Bakardjieva S, Murafa N 2009 Mater. Chem. Phys. 114 217 Google Scholar
[6]	Hassan M S, Amna T, Yang O B, Kim H C, Khil M S 2012 Ceram. Int. 38 5925 Google Scholar
[7]	Borlaf M, Colomer M T, Moreno R, Ortiz A L 2014 J. Eur. Ceram. Soc. 34 4457 Google Scholar
[8]	Bao R, Li R, Chen C, Wu H, Xia J, Long C, Li H 2019 J. Phys. Chem. Solid. 126 78 Google Scholar
[9]	Li J G, Wang X H, Kamiyama H, Ishigaki T, Sekiguchi T 2006 Thin Solid Films 506 292
[10]	Agrios A G, Pochat P 2005 J. Appl. Electrochem. 35 655 Google Scholar
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[12]	Talane T E 2018 M. S. Thesis (Gauteng Province: University of South Africa)
[13]	Pablo L I, Laeticia P, Jonathan M, Davide J, Nadia G B, Diego P, Sonia F, Chiara N, Fabrizio G, Daniel M 2017 J. Non-Cryst. Solids 460 161 Google Scholar
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[16]	Wild J D, Meijerink A, Rath J K, van Sark W G J H M, Schropp R E I 2011 Energy Environ. Sci. 4 4835 Google Scholar
[17]	Pablo L I, Diego P, Nadia G B, Davide J, Giovanni B, Laeticia P, Daniel M 2018 Nanomaterials 8 20 Google Scholar
[18]	van den Hoven G N, Koper R J I M, Polman A, Dam C V, Uffelen J W M V, Smit M K 1996 Appl. Phys. Lett. 68 1886 Google Scholar
[19]	Jia C W, Zhao J G, Duan H G, Xie E Q 2007 Mater. Lett. 61 4389 Google Scholar
[20]	Fu C Y, Liao J S, Luo W Q, Li R F, Chen X Y 2008 Opt. Lett. 33 953 Google Scholar
[21]	Luo W Q, Fu C Y, Li R F, Liu Y S, Zhu H M, Chen X Y 2011 Small 7 3046 Google Scholar
[22]	Ren Z, Wu J, Wang N, Li X 2018 J. Mater. Chem. A 6 15348 Google Scholar
[23]	Mazierski P, Mikolajczyk A, Grzybd T, Caicedo P N A, Wei Z, Kowalska E, Henry P P, Adriana Z M, Nadolna J 2020 Appl. Surf. Sci. 527 146815 Google Scholar
[24]	Wang Y C, Lv J, Zhu L, Ma Y M 2012 Comput. Phys. Commun. 183 2063 Google Scholar
[25]	Wang Y C, Lv J, Zhu L, Lu S H, Yin K T, Li Q, Wang H, Zhang L J, Ma Y M 2015 J. Phys. Condens. Matter. 27 203203 Google Scholar
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[27]	Wang Y C, Lv J, Zhu L, Ma Y M 2010 Phys. Rev. B 82 094116 Google Scholar
[28]	Gao B, Gao P, Lu S, Lv J, Wang Y, Ma Y 2019 Sci. Bull. 64 301 Google Scholar
[29]	Wang Y, Miao M, Lv J, Zhu L, Yin K, Liu H, Ma Y 2012 J. Chem. Phys. 137 224108 Google Scholar
[30]	Hafner J 2008 J. Comput. Chem. 29 2044 Google Scholar
[31]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[32]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[33]	Sanna S, Schmidt W G, Frauenheim T, Gerstmann U 2009 Phys. Rev. B 80 104120 Google Scholar
[34]	Xiao Y, Ju M, Yuan H K, Yeung Y Y 2021 J. Phys. Chem. C 125 18015 Google Scholar
[35]	Togo A, Tanaka I 2015 Scr. Mater. 108 1 Google Scholar
[36]	Phenicie C M, Stevenson P, Welinski S, Rose B C, Asfaw A T, Cava R J, Lyon S A, de Leon N P, Thompson J D 2019 Nano Lett. 19 8928 Google Scholar
[37]	Mills A, Hunte S L 1997 J. Photochem. Photobiol. A 108 1 Google Scholar
[38]	Yang J, Hu Y, Jin C, Zhuge L, Wu X 2017 Thin Solid Films 637 9 Google Scholar
[39]	Pan L, Xiao Y, Kuang X Y, Ju M 2021 Mater. Chem. Phys. 257 123824 Google Scholar
[40]	Savin A, Nesper R, Wengert S, Fässler T F 1997 Angew. Chem. Int. Ed. Engl. 36 1808 Google Scholar
[41]	Lu T, Chen F 2011 Acta Phys. Chim. Sin. 27 2786 Google Scholar
[42]	Fuentealba P, Chamorro E, Santos J C 2007 Theoretical Aspects of Chemical Reactivity 19 57

Cited By

图 1 通过CALYPSO结构搜索法确定纯TiO₂ (a)和Er³⁺掺杂TiO₂ (b)的晶体结构

Figure 1. Crystal structures of the pure TiO₂ (a) and Er³⁺-doped TiO₂ (b) by the CALYPSO structure search method.

DownLoad: Full-Size Img PowerPoint

图 2 Er³⁺:TiO₂晶体的亚稳态结构

Figure 2. Coordination structures of the metastable for Er³⁺:TiO₂.

DownLoad: Full-Size Img PowerPoint

图 3 模拟的(a) TiO₂和(b) Er³⁺掺杂TiO₂的XRD图, 并与实验值进行对比

Figure 3. Simulated X-ray diffraction patterns of (a) TiO₂ and (b) Er³⁺-doped TiO₂ compared with experimental data.

DownLoad: Full-Size Img PowerPoint

图 4 计算的(a) TiO₂和(b) Er³⁺掺杂TiO₂的声子谱

Figure 4. Calculated phonon spectra of the (a) TiO₂ and (b) Er³⁺-doped TiO₂.

DownLoad: Full-Size Img PowerPoint

图 5 采用LDA方法计算的(a) TiO₂和(b) Er³⁺掺杂TiO₂的能带结构和态密度

Figure 5. Band structures and the DOS of (a) TiO₂ and (b) Er³⁺-doped TiO₂, all calculated by the LDA method.

DownLoad: Full-Size Img PowerPoint

图 6 计算得到的Er³⁺:TiO₂电子局域函数　(a)基态结构; (b) (010)平面

Figure 6. Electron localized function of the Er³⁺:TiO₂: (a) Ground-state structure; (b) (010) plane.

DownLoad: Full-Size Img PowerPoint

表 1 Er³⁺:TiO₂能量最低结构中所有原子的坐标

Table 1. Coordinates of all atoms for the low-energy structure of Er³⁺:TiO₂.

Atom	x	y	z	Wyckoff site symmetry
O(1)	0.247	0.249	0.204	4j
O(2)	0.753	0.751	0.204	4k
O(3)	0.249	0.753	0.796	2g
O(4)	0.751	0.247	0.796	8l
O(6)	0.753	0.249	0.204	2g
O(7)	0.250	0.247	0.796	4k
O(8)	0.751	0.753	0.796	4j
O(11)	0.250	0.000	0.545	2f
O(19)	0.500	0.753	0.036	2e
Ti(1)	0.000	0.250	0.251	4j
Ti(2)	0.000	0.750	0.251	4k
Ti(3)	0.250	0.000	0.749	2g
Ti(4)	0.750	0.000	0.749	4h
Ti(10)	0.500	0.000	0.495	1d
Er(1)	0.500	0.500	0.500	1c

DownLoad: CSV

表 2 Er³⁺:TiO₂的基态结构以及亚稳态结构的晶格参数a, b, c, 原胞体积V, 相对能量∆E

Table 2. Structural parameters a, b and c, unit-cell volume, relative energies for the optimized TiO₂ and metastable Er³⁺:TiO₂

	Space group	a/Å	b/Å	c/Å	V/Å³	∆E/eV
TiO₂	I4₁/amd	7.568	7.568	9.515	545.003	—
Er³⁺:TiO₂	$ P\overline 4 $m2	7.682	7.682	9.798	578.193	0
Isomer (a)	$ P\overline 4 $m2	7.681	7.681	9.799	578.213	0.051
Isomer (b)	Cmmm	13.258	13.258	6.013	1051.764	0.853
Isomer (c)	Cmmm	13.261	13.261	6.009	1051.988	0.975

DownLoad: CSV

[1]	钟淑琳, 仇家豪, 罗文崴, 吴木生 2021 物理学报 70 158203 Google Scholar Zhong S L, Qiu J H, Luo W W, Wu M S 2021 Acta Phys. Sin. 70 158203 Google Scholar
[2]	孟勇军, 李洪, 唐建伟, 陈学文 2022 物理学报 71 027801 Google Scholar Meng Y J, Li H, Tang J W, Chen X W 2022 Acta Phys. Sin. 71 027801 Google Scholar
[3]	Wu B, Zhao L, Wang Y, Dong H, Yu H 2019 RSC Adv. 9 42228 Google Scholar
[4]	Menezes L D S, Araújo C B D 2015 J. Braz. Chem. Soc. 26 2405
[5]	Stengl V, Bakardjieva S, Murafa N 2009 Mater. Chem. Phys. 114 217 Google Scholar
[6]	Hassan M S, Amna T, Yang O B, Kim H C, Khil M S 2012 Ceram. Int. 38 5925 Google Scholar
[7]	Borlaf M, Colomer M T, Moreno R, Ortiz A L 2014 J. Eur. Ceram. Soc. 34 4457 Google Scholar
[8]	Bao R, Li R, Chen C, Wu H, Xia J, Long C, Li H 2019 J. Phys. Chem. Solid. 126 78 Google Scholar
[9]	Li J G, Wang X H, Kamiyama H, Ishigaki T, Sekiguchi T 2006 Thin Solid Films 506 292
[10]	Agrios A G, Pochat P 2005 J. Appl. Electrochem. 35 655 Google Scholar
[11]	Camps I, Borlaf M, Toudert J, Andres A D, Colomer M T, Moreno R, Serna R 2018 J. Alloys Compd. 735 2267 Google Scholar
[12]	Talane T E 2018 M. S. Thesis (Gauteng Province: University of South Africa)
[13]	Pablo L I, Laeticia P, Jonathan M, Davide J, Nadia G B, Diego P, Sonia F, Chiara N, Fabrizio G, Daniel M 2017 J. Non-Cryst. Solids 460 161 Google Scholar
[14]	Mignotte C 2004 Appl. Surf. Sci. 226 355 Google Scholar
[15]	Talane T E, Mbule P S, Noto L L, Shingange K, Mhlongo G H, Mothudi B M, Dhlamini M S 2018 Mater. Res. Bull. 108 234 Google Scholar
[16]	Wild J D, Meijerink A, Rath J K, van Sark W G J H M, Schropp R E I 2011 Energy Environ. Sci. 4 4835 Google Scholar
[17]	Pablo L I, Diego P, Nadia G B, Davide J, Giovanni B, Laeticia P, Daniel M 2018 Nanomaterials 8 20 Google Scholar
[18]	van den Hoven G N, Koper R J I M, Polman A, Dam C V, Uffelen J W M V, Smit M K 1996 Appl. Phys. Lett. 68 1886 Google Scholar
[19]	Jia C W, Zhao J G, Duan H G, Xie E Q 2007 Mater. Lett. 61 4389 Google Scholar
[20]	Fu C Y, Liao J S, Luo W Q, Li R F, Chen X Y 2008 Opt. Lett. 33 953 Google Scholar
[21]	Luo W Q, Fu C Y, Li R F, Liu Y S, Zhu H M, Chen X Y 2011 Small 7 3046 Google Scholar
[22]	Ren Z, Wu J, Wang N, Li X 2018 J. Mater. Chem. A 6 15348 Google Scholar
[23]	Mazierski P, Mikolajczyk A, Grzybd T, Caicedo P N A, Wei Z, Kowalska E, Henry P P, Adriana Z M, Nadolna J 2020 Appl. Surf. Sci. 527 146815 Google Scholar
[24]	Wang Y C, Lv J, Zhu L, Ma Y M 2012 Comput. Phys. Commun. 183 2063 Google Scholar
[25]	Wang Y C, Lv J, Zhu L, Lu S H, Yin K T, Li Q, Wang H, Zhang L J, Ma Y M 2015 J. Phys. Condens. Matter. 27 203203 Google Scholar
[26]	Wang H, Wang Y C, Lv J, Li Q, Zhang L J, Ma Y M 2016 Comput. Mater. Sci. 112 406 Google Scholar
[27]	Wang Y C, Lv J, Zhu L, Ma Y M 2010 Phys. Rev. B 82 094116 Google Scholar
[28]	Gao B, Gao P, Lu S, Lv J, Wang Y, Ma Y 2019 Sci. Bull. 64 301 Google Scholar
[29]	Wang Y, Miao M, Lv J, Zhu L, Yin K, Liu H, Ma Y 2012 J. Chem. Phys. 137 224108 Google Scholar
[30]	Hafner J 2008 J. Comput. Chem. 29 2044 Google Scholar
[31]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[32]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[33]	Sanna S, Schmidt W G, Frauenheim T, Gerstmann U 2009 Phys. Rev. B 80 104120 Google Scholar
[34]	Xiao Y, Ju M, Yuan H K, Yeung Y Y 2021 J. Phys. Chem. C 125 18015 Google Scholar
[35]	Togo A, Tanaka I 2015 Scr. Mater. 108 1 Google Scholar
[36]	Phenicie C M, Stevenson P, Welinski S, Rose B C, Asfaw A T, Cava R J, Lyon S A, de Leon N P, Thompson J D 2019 Nano Lett. 19 8928 Google Scholar
[37]	Mills A, Hunte S L 1997 J. Photochem. Photobiol. A 108 1 Google Scholar
[38]	Yang J, Hu Y, Jin C, Zhuge L, Wu X 2017 Thin Solid Films 637 9 Google Scholar
[39]	Pan L, Xiao Y, Kuang X Y, Ju M 2021 Mater. Chem. Phys. 257 123824 Google Scholar
[40]	Savin A, Nesper R, Wengert S, Fässler T F 1997 Angew. Chem. Int. Ed. Engl. 36 1808 Google Scholar
[41]	Lu T, Chen F 2011 Acta Phys. Chim. Sin. 27 2786 Google Scholar
[42]	Fuentealba P, Chamorro E, Santos J C 2007 Theoretical Aspects of Chemical Reactivity 19 57

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First-principles calculations of local structure and electronic properties of Er³⁺-doped TiO₂

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Corresponding author: Chen Guang-Ping, chengp205@126.com

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First-principles calculations of local structure and electronic properties of Er3+-doped TiO2

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Corresponding author: Chen Guang-Ping, chengp205@126.com

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First-principles calculations of local structure and electronic properties of Er³⁺-doped TiO₂