当前位置:
X-MOL 学术
›
Bull. Mater. Sci.
›
论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
A comparative study of structural, electronic and optical properties of cubic $$\hbox {CsPbI}_{3}$$ CsPbI 3 : bulk and surface
Bulletin of Materials Science ( IF 1.8 ) Pub Date : 2019-09-26 , DOI: 10.1007/s12034-019-1954-6 Kumavat Soni , N Lakshmi , Vishal Jain , Aarti Rani Chandra , Rakesh Jain
Bulletin of Materials Science ( IF 1.8 ) Pub Date : 2019-09-26 , DOI: 10.1007/s12034-019-1954-6 Kumavat Soni , N Lakshmi , Vishal Jain , Aarti Rani Chandra , Rakesh Jain
In order to acquire a reasonable description of the structural, electronic and optical properties of the perovskite compound CsPbI3\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\hbox {CsPbI}_{3}$$\end{document}, first principle calculations have been computed by density functional theory implemented in the WIEN2k code. The calculations are presented within PBE-sol for exchange correlation functions coupled with modified-Becke–Johnson (mBJ) exchange potential. The (001) surfaces of CsPbI3\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\hbox {CsPbI}_{3}$$\end{document} for varying thicknesses have been constructed using the Structeditor program implemented in the WIEN2k code. The lattice constant, band gap and DOS have been computed. The CsPbI3\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\hbox {CsPbI}_{3}$$\end{document} bulk and surface exhibit a direct band gap located at the R symmetry point of the Brillouin zone. The band gap approaches experimental values when the exchange correlation function is coupled with mBJ. The optical properties of CsPbI3\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\hbox {CsPbI}_{3}$$\end{document} were computed in terms of dielectric properties, refractive index, extinction coefficient, absorption coefficient, conductivity, reflectivity and energy loss. The direct band gap nature and high-absorption power of the surfaces of CsPbI3\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\hbox {CsPbI}_{3}$$\end{document} in the (001) direction in the infrared, visible and ultraviolet energy range make it suitable for use in optical and optoelectronic devices.
中文翻译:
立方体$$\hbox {CsPbI}_{3}$$ CsPbI 3 的结构、电子和光学性质的比较研究:体和表面
为了获得钙钛矿化合物 CsPbI3\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage 的结构、电子和光学性质的合理描述{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\hbox {CsPbI}_{3}$$\end{document},第一性原理计算已通过 WIEN2k 代码中实现的密度泛函理论计算。计算在 PBE-sol 中呈现,用于交换相关函数加上修正的贝克-约翰逊 (mBJ) 交换势。CsPbI3\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} 的 (001) 表面\setlength{\oddsidemargin}{-69pt} \begin{document}$$\hbox {CsPbI}_{3}$$\end{document} 已经使用在 WIEN2k 代码中实现的 Structeditor 程序构建了不同的厚度。已经计算了晶格常数、带隙和 DOS。CsPbI3\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin }{-69pt} \begin{document}$$\hbox {CsPbI}_{3}$$\end{document} 块体和表面显示出位于布里渊区 R 对称点的直接带隙。当交换相关函数与 mBJ 耦合时,带隙接近实验值。CsPbI3\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength 的光学特性{\oddsidemargin}{-69pt} \begin{document}$$\hbox {CsPbI}_{3}$$\end{document} 根据介电特性、折射率、消光系数、吸收系数、电导率计算,反射率和能量损失。
更新日期:2019-09-26
中文翻译:
立方体$$\hbox {CsPbI}_{3}$$ CsPbI 3 的结构、电子和光学性质的比较研究:体和表面
为了获得钙钛矿化合物 CsPbI3\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage 的结构、电子和光学性质的合理描述{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\hbox {CsPbI}_{3}$$\end{document},第一性原理计算已通过 WIEN2k 代码中实现的密度泛函理论计算。计算在 PBE-sol 中呈现,用于交换相关函数加上修正的贝克-约翰逊 (mBJ) 交换势。CsPbI3\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} 的 (001) 表面\setlength{\oddsidemargin}{-69pt} \begin{document}$$\hbox {CsPbI}_{3}$$\end{document} 已经使用在 WIEN2k 代码中实现的 Structeditor 程序构建了不同的厚度。已经计算了晶格常数、带隙和 DOS。CsPbI3\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin }{-69pt} \begin{document}$$\hbox {CsPbI}_{3}$$\end{document} 块体和表面显示出位于布里渊区 R 对称点的直接带隙。当交换相关函数与 mBJ 耦合时,带隙接近实验值。CsPbI3\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength 的光学特性{\oddsidemargin}{-69pt} \begin{document}$$\hbox {CsPbI}_{3}$$\end{document} 根据介电特性、折射率、消光系数、吸收系数、电导率计算,反射率和能量损失。