In this study, we have investigated the structural, electronic, optic and thermoelectric properties of impurity doped Mg₂Ge compounds. The calculations have been performed by using the full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT). The thermoelectric properties are investigated BoltzTrap code. We have calculated lattice parameters, band gap energies, density of states, optical parameters and thermoelectric parameters for all compounds. The impurity atoms are Be, Ca, Co, Cr, Cu, Fe, Mn, Pd and Zn. We have found that the deformation energy under the pressure decreases with the impurity atoms. We have found from the band structure calculation that, Be-, Ca-, and Cr-doped compounds exhibit indirect band gap properties. The other impurity doped compounds have exhibited metallic properties. The majority charge carriers are holes for the undoped and Be-, Ca-, Pd-, Zn- doped Mg₂Ge compounds due to positive Seebeck coefficient. On the other hand, the majority charge carriers are electrons for the Co-, Fe- and Mn-doped Mg₂Ge compounds due to the negative Seebeck coefficient. In addition, it is thought that especially metal-doped structures will be a guide for experimental studies.

在这项研究中，我们研究了杂质掺杂的 Mg ₂的结构、电子、光学和热电特性。Ge化合物。计算是通过使用密度泛函理论 (DFT) 中的全电位线性化增强平面波 (FP-LAPW) 方法进行的。BoltzTrap 代码研究了热电特性。我们已经计算了所有化合物的晶格参数、带隙能量、态密度、光学参数和热电参数。杂质原子是 Be、Ca、Co、Cr、Cu、Fe、Mn、Pd 和 Zn。我们发现压力下的变形能随着杂质原子的增加而降低。我们从能带结构计算中发现，掺 Be、Ca 和 Cr 的化合物表现出间接带隙特性。其他杂质掺杂的化合物表现出金属特性。对于未掺杂和 Be-、Ca-、Pd-、Zn- 掺杂的 Mg _{2 而言}，大多数电荷载流子是空穴由于正塞贝克系数，Ge 化合物。另一方面，由于负塞贝克系数，Co-、Fe-和Mn-掺杂的Mg ₂ Ge 化合物的多数电荷载流子是电子。此外，据认为，尤其是金属掺杂结构将成为实验研究的指南。