| CuIn1-x GaxSe2/CuIn1-x AlxSe2电子结构与光学特性的第一性原理计算 |
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| 引用本文： | 李超,李苗苗,戴宪起,常方高.CuIn1-x GaxSe2/CuIn1-x AlxSe2电子结构与光学特性的第一性原理计算[J].河南师范大学学报(自然科学版),2011,39(2):39-42. |
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| 作者姓名： | 李超 李苗苗 戴宪起 常方高 |
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| 作者单位： | 河南师范大学物理与信息工程学院,河南新乡453007;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： | 河南省重大科技攻关项目(批准号:092102210018);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(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的PBE平面波超软赝势方法计算了CuIn1-xGaxSe2(CIGS)和CuIn1 -xAlxSe2 (CIAS)的电子结构及光学性质.计算结果表明黄铜矿型CIGS和CIAS都是直接带隙半导体材料,禁带宽度分别为1.34 eV,1.50 eV.计算并对比分析了CIGS和C...
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| 关 键 词： | CIGS CIAS 第一性原理 能态密度 光学特性 |
First-Principles Calculation of Electronic Structure and Optical Properties of CuInGaSe2/CuInAlSe2 |
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| LI Chao,LI Miaomiao,DAI Xian-qi,CHANG Fang-gao.First-Principles Calculation of Electronic Structure and Optical Properties of CuInGaSe2/CuInAlSe2[J].Journal of Henan Normal University(Natural Science),2011,39(2):39-42. |
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| Authors: | LI Chao LI Miaomiao DAI Xian-qi CHANG Fang-gao |
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| Institution: | 1,2(1.College of Physics and Information Engineering,Hanan Normal University,Xingxiang 453007,China;2.Henan Key Laboratory of Photovoltaic Materials,Xinxiang 453007,China) |
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| Abstract: | It presents the structural and electronic characterization of CuInGaSe2(CIGS) and CuInAlSe2(CIAS).The fully-relaxed calculations have been made using the density functional theory,and structure constant matches the experimental values.The density of states,adsorption constant,reflectivity,dielectric constant and refractive index are also calculated.The results show that the chalcopyrite CIGS and CIAS are direct band gap semiconductors with band gaps 1.34 eV,1.50 eV respectively.Comparatively,CIAS have higher adsorption and dielectric values with lower reflectivity at high photon energies,which is promising for high efficiency solar cells. |
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| Keywords: | CIGS CIAS first-principles density of states optical properties |
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