A number of ternary-semiconductor oxides have shown promise for potential applications in catalysis, thermoelectricity, optoelectronics and electrochemistry. In this work, the thermoelectric and optoelectronic properties of La2Pd2O5\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\hbox {La}_{2}\hbox {Pd}_{2}\hbox {O}_{5}$$\end{document} compound are studied by the full-potential linearized augmented plane wave method based on density functional theory. The electronic band structure shows an indirect band gap of 1.342 eV for La2Pd2O5\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\hbox {La}_{2}\hbox {Pd}_{2}\hbox {O}_{5}$$\end{document}. Partial and total density of states indicate strong hybridization among different electronic orbitals. The upper part of the valence band is dominated by the Pd-d and O-p states, while the lower conduction band originates mainly from the Pd-d state. Dielectric functions including the imaginary and real parts, along with other optical constants, such as absorption coefficient, energy loss function, reflectivity and refractive index, have been reported for the first time. Thermoelectric properties, including electrical and thermal conductivity, Seebeck coefficient and power factor with variation in temperature are also presented and discussed using semi-classical Boltzmann transport theory for the first time for La2Pd2O5\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\hbox {La}_{2}\hbox {Pd}_{2}\hbox {O}_{5}$$\end{document}. It has been found that La2Pd2O5\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\hbox {La}_{2}\hbox {Pd}_{2}\hbox {O}_{5}$$\end{document} has attractive optoelectronic and thermal properties that can make it a suitable candidate for efficient thermoelectric and optoelectronic device applications.

中文翻译：

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$$\hbox {La}_{2}\hbox {Pd}_{2}\hbox {O}_{5}$$ 化合物的电子、光学和热电性质的第一性原理研究

许多三元半导体氧化物已显示出在催化、热电、光电子和电化学方面的潜在应用前景。在这项工作中，La2Pd2O5\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \ usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\hbox {La}_{2}\hbox {Pd}_{2}\hbox {O}_{5}$$ \end{document} 复合物采用基于密度泛函理论的全电位线性化增广平面波方法进行研究。电子能带结构显示间接带隙为 1。La2Pd2O5\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{ 为 342 eV \oddsidemargin}{-69pt} \begin{document}$$\hbox {La}_{2}\hbox {Pd}_{2}\hbox {O}_{5}$$\end{document}。状态的部分和总密度表明不同电子轨道之间的强杂化。价带的上半部分由 Pd-d 和 Op 态主导，而下导带主要来自 Pd-d 态。介电函数包括虚部和实部，以及其他光学常数，如吸收系数、能量损失函数、反射率和折射率，是首次报道。热电特性，包括导电性和导热性，