稀土Gd掺杂新型二维材料磷烯改性研究

本文采用第一性原理赝势平面波法, 计算并分析了稀土Gd掺杂磷烯的物理结构、电子结构、磁性以及光学性质. 计算表明: 在掺杂原子Gd附近引起了磷烯物理结构上的变化. 能带数量明显增多变密, 带隙变窄由0.921eV变为0.578eV. 同时, 由于Gd原子的4f和5d轨道电子两种自旋取向分布具有不对称性, 给体系引入了强磁性, 计算得到的自旋磁矩为7.470B. 磷烯材料的复介电函数是各向异性的, 同时可以得出磷烯材料在其它光学性质方面也是各向异性的. Gd掺杂后使材料的介电性能增强. 在紫外光的能量范围内, 不同极化方向上的反射率和损失函数的峰值降低, 说明Gd的掺入使材料对紫外光的敏感度有所减弱. 希望以上研究结果能为新型二维材料磷烯在光电和稀磁半导体材料的设计与开发方面提供理论依据.

Study on the Modification of New Two-dimensional Material Phosphorene with doping Rare Earth Gd

Based on the first-principles pseudo-potential plane wave method, the physical structure, electronic structure, magnetic and optical properties of the phosphorene with doping rare earth element Gd are calculated and analyzed. The calculated results show that the physical structure of phosphorene is changed near the doped atoms Gd. The energy bands in number increase significantly and become denser, and the band gap is narrowed from 0.921eV to 0.578eV. At the same time, due to the asymmetry of the two spin orientation distributions of the 4f and 5d orbital electrons of the Gd atom, strong magnetism is introduced into the system, and the calculated spin magnetic moment is 7.470B. The optical properties of the phosphorene material are anisotropic. The dielectric properties are enhanced after Gd doping. In the ultraviolet range, the peaks of the reflectivity and loss function decrease, indicating that the incorporation of Gd weakens the material''s sensitivity to ultraviolet light. We hoped that the above results can provide a theoretical basis for the design and development of new two-dimensional material phosphorene in the optoelectronic and dilute magnetic semiconductor materials.