Structural, electrical and optical properties of InGaZnO4\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\hbox {InGaZn
Structural, electrical and optical properties of InGaZnO4\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\hbox {InGaZn
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DOI：
10.1007/s10825-017-0977-8
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发表时间：
2017-03
影响因子：
2.1
通讯作者：
Xiaolong Zhou;Hanxing Cao;Zhaobo Zhou;J. Cao;Jie Yu
中科院分区：
文献类型：
--
作者：
Xiaolong Zhou;Hanxing Cao;Zhaobo Zhou;J. Cao;Jie Yu
采用第一性原理计算方法研究了掺Sn和（IGZO）的化合物的电学和光学性质。计算了其能带结构、态密度、介电函数、损耗函数、反射率和吸收系数等光学性质。计算的总能量表明，最稳定的晶体结构为III型和II型。能带结构表明，它们都是直接带隙半导体.的本征带隙比的要窄得多，从而使的电导率更好。态密度表明，在价带顶附近，In-4d和O-2 p态之间的杂化为主，In-4d、In-5 p、Zn-4和O-2 p态之间的杂化为主。反射率指数显示，和的峰值仅出现在紫外区，说明这两种材料都具有优良的透明性。此外，两者的吸收系数在紫外频率范围内都很高，因此它们显示出高的紫外吸收率。
First-principles calculations were performed to investigate the electrical and optical properties ofwith Sn-dopedand(IGZO). The band structure, density of states, optical properties including dielectric function, loss function, reflectivity and absorption coefficient are calculated. The calculated total energy shows that the most stable crystal structures are type III forand type II for. The band structure indicates the bothandare direct gap semiconductors. The intrinsic band gap ofis much narrower than that of, and results in a better electrical conductivity for. The density of states shows the main hybridization occurring between In-4dand O-2pstates forwhile between In-4dIn-5p, Zn-4sand O-2pstates fornear the valence band maximum. The reflectivity indexshows that the peak value ofandappears only in the ultraviolet range, indicating that these two materials have all excellent transparency. In addition, the absorption coefficientof bothandis high in the ultraviolet frequency range, and therefore they show, a high UV absorption rate.