Lu掺杂AlN的电子结构和光学性质的第一性原理研究

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(Al_1-xLu_xN)的电子结构和光学性质。研究结果表明，Al_1-xLu_xN的超胞体积随着Lu掺杂浓度的增加而增加，而带隙则相反。Al_1-xLu_xN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。Al_1-xLu_xN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。Al_1-xLu_xN的光电导率在低能区随能量的增加而急剧增加。

First-principles study on electronic structure and optical properties of Lu-doped AlN

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 Al_1-xLu_xN, where x is the atomic fraction of Lu) were calculated by first-principles. The results show that the supercell volume of Al_1-xLu_xN increases with the increase of Lu doping concentration, while the bandgap does the opposite. The static dielectric constant of Al_1-xLu_xN 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 Al_1-xLu_xN exhibit obvious plasma oscillation features, and the peaks are lower than that of the intrinsic AlN. The photoconductivity of Al_1-xLu_xN increases sharply in the low-energy region with the increase of energy.