| CdS_xSe_(1-x)合金结构、电子结构和光学性质的第一性原理研究 |
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| 引用本文： | 李春然,佟蕾,闫石,史力斌.CdS_xSe_(1-x)合金结构、电子结构和光学性质的第一性原理研究[J].渤海大学学报(自然科学版),2014(4):330-335. |
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| 作者姓名： | 李春然 佟蕾 闫石 史力斌 |
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| 作者单位： | 1. 渤海大学 数理学院,辽宁 锦州,121013
2. 阜新高等专科学校 工程系,辽宁 阜新,123000 |
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| 基金项目： | 教育部科学技术重点项目(No211035)． |
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| 摘 要： | 用密度泛函理论究了闪锌矿型三元合金体系Cd SxSe1-x的晶体结构、电子结构和光学性质.计算了组分参数在0≤x≤1范围内Cd SxSe1-x的电子结构、态密度和带隙,计算结果表明Cd SxSe1-x为直接带隙半导体材料,其带隙随Se含量的增加而减小.分析了Cd SxSe1-x的复介电函数和吸收系数等光学性质随光子能量变化的关系,随Se元素含量增加,各光学特性曲线向低能方向移动.
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| 关 键 词： | CdSxSe-x 第一性原理 电子结构 光学性质 |
First-principles calculations of structural,electronic and optical properties of CdSx Se1-x alloys |
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| LI Chun-ran,TONG Lei,YAN Shi,SHI Li-bin.First-principles calculations of structural,electronic and optical properties of CdSx Se1-x alloys[J].Journal of Bohai University:Natural Science Edition,2014(4):330-335. |
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| Authors: | LI Chun-ran TONG Lei YAN Shi SHI Li-bin |
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| Institution: | LIChun-ran, TONGLei, YANShi, SHILi-bin(1. College of Mathematics and Physics, Bohai University, Jinzhou 121013, China; 2. Department of Engineering, Fuxin College, Fuxin 123000, China) |
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| Abstract: | The electronic structure,electronic and optical properties of Cd SxSe1- xalloys were studied using the first- principles calculations based on the density functional theory（ DFT）. Electronic structure,density of states and energy bandgap for Cd SxSe1- xwere estimated in the range 0 ≤ x ≤1. It is observed that the direct bandgap Egof Cd SxSe1- xdecreases with the increase of Se content. Furthermore,results for complex dielectric constants and absorption coefficients were also described. All optical characteristic curves of Cd SxSe1- xslightly shift to low energy with the increase of Se content. |
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| Keywords: | CdSx Se1-x first principles electronic structure optical properties |
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