Sb、Ce掺杂Mg2Ge的第一性原理研究

此文用基于密度泛函理论(DFT)的第一性原理赝势平面波方法系统的计算了Sb、Ce掺杂Mg₂Ge的能带结构、态密度以及光学性质，获得了Mg₂Ge掺杂Sb后，费米面进入导带，呈现n型导电；Mg₂Ge掺杂Ce后，上自旋电子在费米能级附近处的价带和导带有一部分重叠，呈现半金属特性，进入导带电子数目增多，导电性增强. Sb、Ce掺杂Mg₂Ge后，其主要吸收峰都小于未掺杂Mg₂Ge,在可见光区域的透过率增大；Sb掺入后，在能量低于2.6 eV反射谱出现红移，Ce掺入后Mg₂Ge的吸收范围明显宽于本征Mg₂Ge;掺杂改善了Mg₂Ge对红外光子的吸收等有益结果.

First-principles study of Sb and Ce doped Mg2Ge

In this paper, the first-principles pseudo-potential plane wave method based on density functional theory (DFT) is used to systematically calculate the band structures, densitys of states and optical properties of Sb and Ce doped Mg2Ge. After obtaining the Mg2Ge doped with Sb, the Fermi surface enters the conduction band and exhibits n-type conduction; after Mg2Ge doped with Ce, the valence band and conduction band of the upper spin electrons near the Fermi level partially overlap, showing semi-metallic characteristics. The number of electrons entering the conduction band increases and conduct Sexual enhancement. After Sb and Ce doped Mg2Ge, their main absorption peaks are smaller than those of undoped Mg2Ge, and the transmittance in the visible light region increases; after Sb doping, the reflection spectrum appears red shift when the energy is lower than 2.6 eV, after Ce doping The absorption range of Mg2Ge is significantly wider than that of intrinsic Mg2Ge; doping improves the absorption of infrared photons in Mg2Ge and other beneficial results.