| Al_xIn_(1-x)As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： | 张振东,王一,黄延彬,李志宏,杨晨,罗子江,郭祥,丁召.Al_xIn_(1-x)As电子结构和光学性质的第一性原理研究[J].原子与分子物理学报,2019,36(6):1057-1063. |
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| 作者姓名： | 张振东 王一 黄延彬 李志宏 杨晨 罗子江 郭祥 丁召 |
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| 作者单位： | 贵州大学大数据与信息工程学院,贵州大学大数据与信息工程学院,贵州大学大数据与信息工程学院,贵州大学大数据与信息工程学院,贵州大学大数据与信息工程学院,贵州财经大学信息学院,贵州大学大数据与信息工程学院,贵州大学大数据与信息工程学院 |
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| 摘 要： | 基于密度泛函理论,对各组分Al_xIn_(1-x)As(x为0～1)的晶体结构,电子结构和光学性质进行了第一性原理计算.结果显示,随Al组分x增加,Al_xIn_(1-x)As晶体各键长将缩短,键角发生变化,晶胞体积也将减小,晶格常数的变化符合Vegard定律.另外,随着Al组分x的增加,Al_xIn_(1-x)As的禁带宽度变宽,且能带有从直接带隙结构转变为间接带隙结构的趋势.具有较高In组分的Al_xIn_(1-x)As晶体在可见光区域中的光吸收能力更强,光谱响应范围更大.
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| 关 键 词： | AlxIn1-xAs 晶体结构 电子结构 光学性质 第一性原理 |
| 收稿时间： | 2019/1/10 0:00:00 |
| 修稿时间： | 2019/1/30 0:00:00 |
First-principles study on the electronic and optical properties of AlxIn1-xAs |
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| Zhang Zhen-Dong,Wang Yi,Huang Yan-Bin,Li Zhi-Hong,Yang Chen,Luo Zi-Jiang,Guo Xiang and Ding Zhao.First-principles study on the electronic and optical properties of AlxIn1-xAs[J].Journal of Atomic and Molecular Physics,2019,36(6):1057-1063. |
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| Authors: | Zhang Zhen-Dong Wang Yi Huang Yan-Bin Li Zhi-Hong Yang Chen Luo Zi-Jiang Guo Xiang and Ding Zhao |
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| Affiliation: | College of Big Data and Information Engineering, Guizhou University,College of Big Data and Information Engineering, Guizhou University,College of Big Data and Information Engineering, Guizhou University,College of Big Data and Information Engineering, Guizhou University,College of Big Data and Information Engineering, Guizhou University,GuiZhou University of Finance and Economics,College of Big Data and Information Engineering, Guizhou University and College of Big Data and Information Engineering, Guizhou University |
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| Abstract: | The crystal structures, electronic and optical properties of AlxIn1-xAs (x changes from 0 to 1) are investigated by first-principles calculation based on density functional theory. The results show that the bond lengths of AlxIn1-xAs crystals would be shortened with the increase of Al composition, besides, the bond angles would change and the cell volumes decrease as well. The variation of lattice constants of AlxIn1-xAs conforms to Vegard''s law. In addition, the band gap of AlxIn1-xAs widens with the increase of Al composition, and there is a trend that direct band gap transforms to indirect band gap. Moreover, AlxIn1-xAs crystals with higher In composition exhibit better imaginary part of dielectric function and absorption coefficient in visible region, which has stronger light absorption ability and wider spectral response range. |
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