| CdS,ZnO1-xSx电子结构和光学特性的第一性原理研究 |
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| 引用本文： | 张海霞,楚兴丽,王天兴.CdS,ZnO1-xSx电子结构和光学特性的第一性原理研究[J].科技导报(北京),2011,29(20):35-40. |
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| 作者姓名： | 张海霞 楚兴丽 王天兴 |
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| 作者单位： | 1. 河南师范大学数学与信息科学学院,河南新乡 453007;2. 河南师范大学物理与信息工程学院;河南省光伏材料重点实验室,河南新乡 453007 |
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| 基金项目： | 国家自然科学基金项目(60906044); 河南省教育厅自然科学研究计划项目(2010B140008,2011A140016); 河南师范大学青年科研基金项目(01026400017) |
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| 摘 要： | 采用基于密度泛函理论(DFT)框架下广义梯度近似(GGA)的PBE平面波超软赝势方法,研究了闪锌矿型CdS和ZnO1-xSx(x=0,0.25,0.5,0.75,1)的电子结构和光学特性.计算并分析了闪锌矿型CdS和ZnO1-xSx的复介电函数、光电导率、吸收系数和损失函数.研究结果表明,闪锌矿型CdS和ZnO1-xSx(x=0,0.25,0.5,0.75,1)均为直接带隙半导体材料.ZnO中一定浓度的硫掺杂,导致带隙宽度变窄,而晶格常数随掺杂基本呈线性变化.就目前制备铜铟镓硒(CIGS)薄膜太阳能电池普遍使用CdS缓冲层而言,ZnO1-xSx具有与CdS类似的电子结构,但光学特性上高频特性有明显改善.这些特性对于改善电池吸收层表面性能和光吸收特性、制备高效CIGS薄膜太阳能电池非常有利.
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| 关 键 词： | 密度泛函 铜铟镓硒 CdS ZnO1-xSx |
Electrical and Optical properties of CdS,ZnO_(1-x)S_x:A First Principle Study |
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| ZHANG Haixia,CHU Xingli,WANG Tianxing .College of Mathmatics & Information Science,Henan Normal University,Xinxiang ,Henan Province,China .Henan Key Laboratory of Photovoltaic Materials,College of Physics & Information Engineering,China.Electrical and Optical properties of CdS,ZnO_(1-x)S_x:A First Principle Study[J].Science & Technology Review,2011,29(20):35-40. |
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| Authors: | ZHANG Haixia CHU Xingli WANG Tianxing College of Mathmatics & Information Science Henan Normal University Xinxiang Henan Province China Henan Key Laboratory of Photovoltaic Materials College of Physics & Information Engineering China |
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| Institution: | 1. College of Mathmatics & Information Science, Henan Normal University, Xinxiang 453007, Henan Province, China;2. Henan Key Laboratory of Photovoltaic Materials; College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, Henan Province, China |
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| Abstract: | In this paper,the electronic structure and optical properties of zinc blend-type compounds CdS and ZnO1-xSx(x=0,0.25,0.5,0.75,1) are numerically analyzed by means of the plane wave ultrasoft pseudo-potential method with the generalized gradient approximation(GGA) under the density functional theory(DFT).The lattice parameters,the band structure,the density of states and the optical conductivity are obtained.The optical properties including the dielectric function,the conductivity,the absorption spectrum and... |
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| Keywords: | density functional theory CIGS CdS ZnO1-xSx |
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