The elastic anisotropy, electronic and optical properties of Bi4Si3O12, Bi2SiO5, Bi12SiO20 and Bi2Si3O9 crystals from first-principles calculations

被引：22

作者：

Yang, Wanqi ^{[1
]}

Zhang, Xudong ^{[1
]}

Wang, Feng ^{[2
]}

机构：

[1] Shenyang Univ Technol, Sch Sci, Shenyang 110870, Peoples R China

[2] Shenyang Univ Technol, Sch Mat Sci & Engn, Shenyang 110870, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2023年 / 814卷

关键词：

Bi-Si-O crystals; Elastic anisotropy; Optical constants; First -principles calculations; THERMODYNAMIC PROPERTIES; SPECTROSCOPIC PROPERTIES; 1ST PRINCIPLES; SI;

D O I：

10.1016/j.cplett.2023.140323

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Bismuth silicates are the excellent semiconductor materials with excellent physical and chemical properties. In this paper, the physical properties of four Bi-Si-O crystals such as orhorhombic Bi2SiO5, hexagonal Bi2Si3O9, cubic Bi4Si3O12 and cubic Bi12SiO20 were studied using the first-principles calculations. The research contents include the elastic anisotropy, electronic properties and optical properties of Bi-Si-O crystals. Bi2Si3O9 crystal has the good compressive property. The hexagonal Bi2Si3O9 show the ductile properties, but the other Bi-Si-O ma-terials have the brittle characteristics. In addition, the elastic hardness indicates that all the materials have the relatively low hardness. Their elastic anisotropy was evaluated as follows: orthorhombic Bi2SiO5 > hexagonal Bi2Si3O9 > cubic Bi4Si3O12 > cubic Bi12SiO20. The electronic properties are analyzed in details. The band gap widths of Bi2SiO5, Bi2Si3O9, Bi4Si3O12 and Bi12SiO20 are 2.775 eV, 3.454 eV, 3.997 eV and 2.256 eV respectively. For the static optical anisotropy, the dielectric constants and the related parameters of the above substances are analyzed.

引用

页数：10

共 39 条

[31] Ab initio investigations of electronic structure, optical transparency, and elastic properties in X3Al2Si3O12 (X = Ca, Mg) [J].

Tu, Bingtian ;

Wang, Hao ;

Wang, Weimin ;

Fu, Zhengyi .

CERAMICS INTERNATIONAL, 2017, 43 (17) :15431-15436

[32] Electronic, Magnetic, and Ferroelectric Properties of Bi0.9La0.1Fe0.9Mn0.1O3/La0.8Sr0.2MnO3: Experimental and First-Principles Calculations Studies [J].

Tamerd, Mohamed Ait ;

Marjaoui, Adil ;

Zanouni, Mohamed ;

El Marssi, Mimoun ;

Jouiad, Mustapha ;

Lahmar, Abdelilah .

JOURNAL OF ELECTRONIC MATERIALS, 2024, 53 (02) :642-651

[33] Electronic, Magnetic, and Ferroelectric Properties of Bi0.9La0.1Fe0.9Mn0.1O3/La0.8Sr0.2MnO3: Experimental and First-Principles Calculations Studies [J].

Mohamed Ait Tamerd ;

Adil Marjaoui ;

Mohamed Zanouni ;

Mimoun El Marssi ;

Mustapha Jouiad ;

Abdelilah Lahmar .

Journal of Electronic Materials, 2024, 53 :824-833

[34] Structural and optical properties of (100-x)(Li2B4O7)-x(SrO-Bi2O3-0.7Nb2O5-0-3V2O5) glasses and glass nanocrystal composites [J].

Harihara Venkataraman, B. ;

Varma, K. B. R. .

OPTICAL MATERIALS, 2006, 28 (12) :1423-1431

[35] Structural, electronic, and Li-ion mobility properties of garnet-type Li7La3Zr2O12 surface: An insight from first-principles calculations [J].

Wang, Jing-Xuan ;

Sun, Bao-Zhen ;

Li, Mei ;

Wu, Mu-Sheng ;

Xu, Bo .

CHINESE PHYSICS B, 2023, 32 (06)

[36] Mechanical and Thermodynamic Properties of Mg17La2, La5Si4 and La5Sn3 Phases in Mg-Sn-Mn(Si)-La Alloy from First-Principles Calculations [J].

Li, Yan ;

Zhao, Yuhong ;

Yang, Xiaomin ;

Hou, Hua .

SCIENCE OF ADVANCED MATERIALS, 2020, 12 (11) :1649-1655

[37] First-principles calculations, structure research and luminescence properties for a novel apatite blue/green phosphor Ca6Y4(SiO4)2(PO4)4O2:Eu2+/Tb3+ [J].

Zhou, Xufeng ;

Geng, Wanying ;

Wang, Yuhua .

JOURNAL OF LUMINESCENCE, 2019, 211 :276-283

[38] First-Principles Study on Thermoelectric Properties of Bi2\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$_2$$\end{document}O2\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$_2$$\end{document}Se [J].

Renqi Zhang ;

Li Ye ;

Bo Zhou ;

Suiting Ning ;

Wei Li ;

Chaoyong Wang ;

Zhiquan Chen .

Journal of Electronic Materials, 2023, 52 (6) :3652-3660

[39] First-principles Investigations on the Magnetic, Electronic, and Optical Properties of Honeycomb-Kagome-Structured Fe2\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$_{2}$$\end{document}O3\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$_3$$\end{document} Monolayer [J].

Hongji Wang ;

Juntao Yang ;

Qiang Yu ;

Yongchen Xiong ;

Haiming Huang ;

Shijun Luo .

Journal of Superconductivity and Novel Magnetism, 2022, 35 (11) :3353-3362

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