| 引用本文格式: Zou Meng-Zhen,Xiao Qing-Quan,Yao Yun-Mei,Fu Sha-Sha,Ye Jian-Feng,Tang Hua-Zhu,Xie Quan. First-principles study on the photoelectric properties of Lu-Eu co-doped β-Ga2O3 [J]. J. At. Mol. Phys., 2024, 41(3): 036003 (in Chinese) [邹梦真,肖清泉,姚云美,付莎莎,叶建峰,唐华著,谢泉. Lu-Eu共掺杂Ga2O3的光电性质的第一性原理计算 [J]. 原子与分子物理学报, 2024, 41(3): 036003] |
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| Lu-Eu共掺杂Ga2O3的光电性质的第一性原理计算 |
| First-principles study on the photoelectric properties of Lu-Eu co-doped β-Ga2O3 |
| 摘要点击 135 全文点击 49 投稿时间：2022-07-30 修订日期：2022-08-11 |
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| DOI编号
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| 中文关键词
第一性原理 Lu-Eu共掺β-Ga2O3 电子结构 光学性质 |
| 英文关键词
First-principles Lu-Eu co-doped β-Ga2O3 Electronic structures Optical properties |
| 基金项目
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| 中文摘要
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| 宽禁带半导体β-Ga2O3因为具有优良的物理化学性能而成为研究热点. 本文基于DFT（Density Functional Theory）的第一性原理方法，先采用PBE（Perdew-Burke-Ernzerhof）中的GGA（Generalized Gradient Approximation）和GGA+U（Generalized Gradient Approximation-Hubbard U）的方法计算了本征β-Ga2O3，Lu掺杂浓度为12.5%的β-Ga2O3及Lu-Eu共掺杂浓度为25%的β-Ga2O3结构的晶格常数、能带结构和体系总能量. 发现采用GGA+U的方法计算的带隙值更接近实验值，于是采用GGA+U的方法计算了本征β-Ga2O3，Lu掺杂的β-Ga2O3以及Lu-Eu共掺杂的β-Ga2O3结构的能态总密度、介电函数、吸收谱以及反射率等. 由计算结果得知β-Ga2O3的带隙为4.24 eV，Lu掺杂浓度为12.5%的β-Ga2O3的带隙为2.23 eV，Lu-Eu共掺杂浓度为25%的β-Ga2O3的带隙为0.9 eV，均为直接带隙半导体，掺杂并未改变β-Ga2O3的带隙方式. 光学性质计算结果表明在低能区掺杂浓度为12.5%的Lu和Lu-Eu共掺杂浓度为25%的β-Ga2O3的吸收系数和反射率均强于本征β-Ga2O3，Lu-Eu掺杂β-Ga2O3的吸收系数和反射率又略强于Lu掺杂β-Ga2O3，表明Lu-Eu掺杂β-Ga2O3的材料有望应用于制备红外光电子器件. |
| 英文摘要
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| Wide band gap semiconductor β-Ga2O3 has become a research hotspot because of its excellent physical and chemical properties. Based on the first-principle method of density functional theory, the band structures, lattice constants and total energies of intrinsic β-Ga2O3, Lu-doped β-Ga2O3 at a doping concentration of 12.5 at% and Lu-Eu co-doped β-Ga2O3 at a doping concentration of 25 at% structures were calculated by GGA (Generalized Gradient Approximation) and GGA+U (Generalized Gradient Approximation-Hubbard U) methods in PBE (Perdew-Burke-Ernzerhof). It is found that the band gap calculated by the GGA+U method is closer to the experimental value, so the GGA+U method was used to calculate the basic physical properties,such as the density of states, dielectric function, absorption spectrum and reflectance, for the intrinsic β-Ga2O3, Lu-doped β-Ga2O3 and Lu-Eu co-doped β-Ga2O3 systems .The results show that the band gap of β-Ga2O3 is 4.24 eV, the band gap of Lu-doped β-Ga2O3 at a doping concentration of 12.5 at% is 2.23 eV, and the band gap of Lu-Eu co-doped β-Ga2O3 at a doping concentration of 25 at% is 0.9 eV. All of these are direct band gap semiconductors. The doping does not change the band gap mode of β-Ga2O3. The calculation results of optical properties show that the absorption coefficient and reflectance of Lu-doped β-Ga2O3 at a doping concentration of 12.5 at% and Lu-Eu co doped β-Ga2O3 at a doping concentration of 25 at% are stronger than those of intrinsic β-Ga2O3 in the low energy region. The absorption coefficient and reflectance of Lu-Eu-doped β-Ga2O3 are slightly stronger than Lu-doped β-Ga2O3, indicating that Lu-Eu co-doped β-Ga2O3 materials are likely to be used in the manufacture of infrared photoelectronic devices. |
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