| Lu掺杂AlN的电子结构和光学性质的第一性原理研究 |
| First-principles study on electronic structure and optical properties of Lu-doped AlN |
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| 摘要: 为了探索AlN在光电器件中的潜在应用，采用第一性原理计算了不同Lu掺杂浓度(以原子分数x表示)的AlN (Al1-xLuxN)的电子结构和光学性质。研究结果表明，Al1-xLuxN的超胞体积随着Lu掺杂浓度的增加而增加，而带隙则相反。Al1-xLuxN的静态介电常数在低能区随掺杂浓度的提高而提高，随后逐渐趋向一致。随着Lu掺杂浓度的增加，反射率和吸收系数的峰值强度降低，峰值向较低能量方向移动。Al1-xLuxN的能量损失光谱表现出明显的等离子体振荡特性，且峰值低于本征AlN。Al1-xLuxN的光电导率在低能区随能量的增加而急剧增加。 |
| 关键词: 第一性原理 Lu掺杂AlN 电子结构 光学特性 |
| 基金项目: 贵州省留学回国人员科技活动择优资助项目(No.[2018]09)、 贵州省高层次创新型人才培养项目(No.[2015]4015)、 贵州大学智能制造产教融合创新平台及研究生联合培养基地建设项目(No.2020520000-83-01-324061)资助。 |
| Abstract: To explore the potential applications of AlN in optoelectronic devices, the electronic structure and optical properties of AlN with different Lu doping concentrations (denoted as Al1-xLuxN, where x is the atomic fraction of Lu) were calculated by first-principles. The results show that the supercell volume of Al1-xLuxN increases with the increase of Lu doping concentration, while the bandgap does the opposite. The static dielectric constant of Al1-xLuxN increases in the low-energy region with the increase of Lu doping concentration. As Lu doping concentration increases, the peak intensity of reflectivity, refractive index, and absorption coefficient decrease, and the peaks shift to lower energy. The energy-loss spectra of Al1-xLuxN exhibit obvious plasma oscillation features, and the peaks are lower than that of the intrinsic AlN. The photoconductivity of Al1-xLuxN increases sharply in the low-energy region with the increase of energy. |
| Keywords: first-principles Lu-doped AlN electronic structure optical properties |
| 投稿时间：2022-07-13 修订日期：2022-10-22 |
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| 张瑞亮,卢胜尚,肖清泉,谢泉.Lu掺杂AlN的电子结构和光学性质的第一性原理研究[J].无机化学学报,2023,39(1):150-158. |
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