First-principles investigation on electronic structure and solar radiation shielding performance of Tl<sub>0.33</sub>WO<sub>3</sub>

Qin Jing-Yun; Shu Qun-Wei; Yuan Yi; Qiu Wei; Xiao Li-Hua; Peng Ping; Lu Guo-Song

doi:10.7498/aps.69.20191577

Abstract

With energy-saving and emission-reduction have become the theme of today's social development, the theoretical design and research of novel transparent heat insulation materials for windows, which can save energy and improve the comprehensive utilization efficiency of solar energy, are particularly crucial.In this paper, a calculation method based on DFT(density functional theory) is used to study the lattice parameters (the geometric structure of h-WO₃ crystal was optimized by calculation) electronic band structure, formation energy, and optical properties of pure hexagonal phase tungsten trioxide(h-WO₃) before and after doping with Tl. The calculated results indicate that the lattice volume increases and the total system energy decreases to a negative value after Tl-doped h-WO₃, while the system has better stability; The electron band structure changes greatly after doping, but the material still maintains n-type conductivity. In the meantime, the optical properties of the material also changed, h-WO₃ had no near-infrared absorption performance before Tl-doping, and Tl_0.33WO₃ after Tl-doped had strong near-infrared absorption performance. On this basis, the solar radiation shielding performance of h-WO₃ before and after Tl doping has been studied. The results show that pure h-WO₃ has no solar radiation shielding performance, while Tl_0.33WO₃ thin films after Tl-doped h-WO₃ have high transparency in visible light region and strong absorption in near infrared radiation. The calculation results provide a theoretical basis for the application of transparent thermal insulating material for windows of Tl-doped h-WO₃.

Keywords:

Authors and contacts

1.
Guizhou Institute of Technology, Guiyang 550003, China
2.
College of Materials Science and Engineering, Hunan University, Changsha 410082, China

Corresponding author: Xiao Li-Hua, xiaolihua@git.edu.cn

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References

[1]	Saito M 1997 Convertec 25 7
[2]	Muromachi T, Tsujino T, Kamitani K, Maeda K 2006 J. Sol-Gel Sci. Technol. 40 267 Google Scholar
[3]	Xiao L H, Su Y C, Qiu W, Liu Y K, Ran J Y, Wu J M, Lu F H, Shao F, Tang D S, Peng P 2016 Ceram. Int. 42 14278 Google Scholar
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Cited By

图 1 Tl掺杂h-WO₃的2 × 2 × 1超晶胞俯视图

Figure 1. Top view of the 2 × 2 × 1 supercell of Tl-doped h-WO₃

DownLoad: Full-Size Img PowerPoint

图 2 纯h-WO₃的能带结构和态密度:　(a)能带结构; (b)总态密度; (c) W的分态密度; (d) O1的态密度; (e) O2的分态密度

Figure 2. Energy band structure and DOS of pure h-WO₃: (a) Energy band structure; (b) TDOS of h-WO3; (c) PDOS of W; (d) PDOS of O1; (e) PDOS of O2

DownLoad: Full-Size Img PowerPoint

图 3 Tl掺杂h-WO₃(Tl_0.33WO₃)能带结构和态密度:　(a)能带结构; (b)总态密度; (c) Tl的分态密度; (d) W的分态密度; (e) O1的态密度; (f) O2的分态密度

Figure 3. Energy band structure and DOS of Tl_0.33WO₃: (a) Energy band structure; (b) TDOS of Tl_0.33WO₃; (c) PDOS of Tl; (d) PDOS of W; (d) PDOS of O1; (e) PDOS of O2

DownLoad: Full-Size Img PowerPoint

图 4 h-WO₃和Tl_0.33WO₃的光学性质:　(a)介电函数虚部; (b)反射谱; (c)吸收谱

Figure 4. Optical performance of h-WO₃ and Tl_0.33WO₃: (a) Imaginary part of the dielectric function; (b) reflectivity; (c) absorption spectrum

DownLoad: Full-Size Img PowerPoint

图 5 h-WO₃和Tl_0.33WO₃薄膜的理论透过率:　(a)致密薄膜; (b)涂层薄膜

Figure 5. Theoretical transmittance of h-WO₃ and Tl_0.33WO₃ films: (a) The compacted film; (b) the coated film

DownLoad: Full-Size Img PowerPoint

表 1 Tl掺杂六方相WO₃前、后的晶格参数、带隙与形成能

Table 1. Lattice parameters, band gap and formation energy of pure h-WO₃ before and after Tl-doped

	a/Å	b/Å	c/Å	E_g/eV	E_f/eV
h-WO₃ (Expt.)	7.298^[1]	7.298^[1]	3.899^[32]
h-WO₃ (Calc.)	7.4403	7.4403	3.8240	0.62
	7.438^[2]	7.438^[2]	3.827^[33]	0.66
Tl_0.33WO₃(Calc.)	7.4673	7.4673	3.8220	0	–2.359

DownLoad: CSV

map

[1]	Saito M 1997 Convertec 25 7
[2]	Muromachi T, Tsujino T, Kamitani K, Maeda K 2006 J. Sol-Gel Sci. Technol. 40 267 Google Scholar
[3]	Xiao L H, Su Y C, Qiu W, Liu Y K, Ran J Y, Wu J M, Lu F H, Shao F, Tang D S, Peng P 2016 Ceram. Int. 42 14278 Google Scholar
[4]	Xiao L H, Su Y C, Ran J Y, Liu Y K, Qiu W, Wu J M, Lu F H, Shao F, Tang D S, Peng P 2016 J. Appl. Phys. 119 164903 Google Scholar
[5]	Xiao L H, Su Y C, Chen H Y, Liu S, Jiang M, Peng P, Liu S 2011 Appl. Phys. Lett. 99 061906 Google Scholar
[6]	Xiao L H, Su Y C, Qiu W, Ran J Y, Liu Y K, Wu J M, Lu F H, Shao F, Peng P 2016 Appl. Phys. Lett. 109 193906 Google Scholar
[7]	Takeda H, Adachi K 2007 J. Am. Ceram. Soc. 90 4059
[8]	Yao Y, Zhang L, Chen Z, Cao C, Gao Y, Luo H 2018 Ceram. Int. 44 13469 Google Scholar
[9]	Mattox T M, Bergerud A, Agrawal A, Milliron D. J 2014 Chem. Mater. 26 1779 Google Scholar
[10]	Guo C S, Yin S, Yan M., Sato T 2011 J. Mater. Chem 21 5099 Google Scholar
[11]	Guo C S, Yin S, Sato T 2012 J. Am. Ceram. Soc. 95 1634 Google Scholar
[12]	Guo C S, Yin S, Dong Q 2013 J. Nanosci. Nanotechnol. 13 3236 Google Scholar
[13]	Adachi K, Asahi T 2012 J. Mater. Res. 27 965 Google Scholar
[14]	Yu Z Y, Yao Y J, Yao J N, Zhang L M, Chen Z, Gao Y F, Luo H J 2017 J. Mater. Chem. A 5 6019 Google Scholar
[15]	Lee J S, Liu H C, Peng G D, Tseng Y 2017 J. Cryst. Growth 465 27 Google Scholar
[16]	Yang C X, Chen J F, Zeng X F, Cheng D J, Cao D P 2014 Ind. Eng. Chem. Res. 53 17981 Google Scholar
[17]	Yang C X, Chen J F, Zeng X F, Cheng D J, Huang H F, Cao D P 2016 Nanotechnology 27 075203 Google Scholar
[18]	Lee Y, Lee T, Jang W, Soon A 2016 Chem. Mater. 28 4528 Google Scholar
[19]	Yoshio S, Adachi K 2018 Mater. Res. Express 6 026548 Google Scholar
[20]	Xu Q Y, Xiao L H, Ran J Y, Tursun R, Zhou G D, Deng L L, Tang D S, Shu Q W, Qin J Y, Lu G S, Peng P 2018 J. Appl. Phys. 124 193102 Google Scholar
[21]	McColm I J, Steadman R, Wilson S J 1978 J. Solid State Chem. 23 33 Google Scholar
[22]	Gao T, Jelle B P 2013 J. Phys. Chem. C 117 13753 Google Scholar
[23]	Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. Condens. Matter. 14 2717 Google Scholar
[24]	Perdew J P, Chevary J A, Vosko S H, Jackson K A, PedersonM R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671
[25]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[26]	He Y, Wu Z, Fu L, Li C, Miao Y, Cao L, Fan H, Zou B 2003 Chem. Mater. 15 4039 Google Scholar
[27]	Bechinger C, Wirth E, Leiderer P 1996 Appl. Phys. Lett. 68 2834 Google Scholar
[28]	Barton D G, Shtein M, Wilson R D, Soled S L, Iglesia E 1999 J. Phys. Chem. B 103 630 Google Scholar
[29]	Gonzalez-Borrero P P, Sato F, Medina A N, Baesso M L, Bento A C, Baldissera G, Persson C, Niklasson G A, Granqvist C G, Ferreira da Silva A 2010 Appl. Phys. Lett. 96 061909 Google Scholar
[30]	Liu J X, Ando Y, Dong X L, Shi F, Yin S, Adachi K, Chonan T, Tanaka A, Sato T, 2010 J. Solid State Chem. 183 2456 Google Scholar
[31]	Dostal A, Kauschka G, Reddy S J, Scholz F 1996 J. Electroanal. Chem. 406 155 Google Scholar
[32]	Gerand B, Novogorocki G, Guenot J, Figlarz M, 1979 J. Solid State Chem. 29 429 Google Scholar
[33]	Migas D B, Shaposhnikov V L, Rodin V N, Borisenko V E 2010 J. Appl. Phys. 108 093713 Google Scholar
[34]	徐金荣, 王影, 朱兴凤, 李平, 张莉 2012 61 207103 Google Scholar Xu J R, Wang Y, Zhu X F, Li P, Zhang L 2012 Acta Phys. Sin. 61 207103 Google Scholar
[35]	周诗文, 彭平, 陈文钦, 庾名槐, 郭惠, 袁珍 2019 68 037101 Google Scholar Zhou S W, Peng P, Chen W Q, Yu M, H, Guo H, Yuan Z 2019 Acta Phys. Sin. 68 037101 Google Scholar
[36]	Granqvist C G 2012 Sol. Energy Mater. Sol. Cells 99 1 Google Scholar
[37]	Kamal H, Akl A A, Abdel-Hady K 2004 Physica B 349 192 Google Scholar
[38]	沈学础 1992 半导体光学性质 (北京: 科学出版社) 第 24 页 Shen X C 1992 Optical Property of Semiconductor (Beijing: Science Press) p24 (in Chinese)
[39]	褚君浩 2005 窄禁带半导体物理学 (北京: 科学出版社) 第 165 页 Chu J H 2005 Physics of Narrow Gap Semiconductors (Beijing: Science Press) (in Chinese)
[40]	Guo C S, Yin S, Huang L J, Yang L, Sato T 2011 Chem. Commun. 47 8853 Google Scholar

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First-principles investigation on electronic structure and solar radiation shielding performance of Tl_0.33WO₃

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Corresponding author: Xiao Li-Hua, xiaolihua@git.edu.cn

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First-principles investigation on electronic structure and solar radiation shielding performance of Tl0.33WO3

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Corresponding author: Xiao Li-Hua, xiaolihua@git.edu.cn

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First-principles investigation on electronic structure and solar radiation shielding performance of Tl_0.33WO₃