【摘要】 采用基于密度泛函理论的平面波超软赝势方法研究了四方本征Mn₄Si₇、 As掺杂及Ga掺杂（同一周期不同主族进行n、p型掺杂）Mn₄Si₇模型的电子结构以及光学性质。通过对其能带、态密度及光学性质的分析可以发现，As、Ga掺入后引入了杂质能带，能带曲线向低能级方向移动，导致禁带宽度减小，杂质的引入使得其介电常数、吸收率、反射率及光电导率等光学性质得到提高。此外，Ga的掺杂对Mn₄Si₇光学性质的增强更为显著。研究结果表明Mn₄Si₇基材料在红外光电器件的应用中显示出了巨大的潜力和研究价值。更多还原

【Abstract】 The electronic structure and optical properties of the intrinsic, As-doped, and Ga-doped（n and p-type doping for different main groups in the same period） tetragonal Mn₄Si₇ were investigated by using the plane wave ultra-soft pseudopotential method based on the density functional theory. Through the analysis of the energy band, the density of states and optical properties, it can be found that the impurity energy band appears after the doping of As and Ga, and the energy band curve moves toward the low-energy level, resulting in the reduction of the forbidden band width. The introduction of the impurities improves the optical properties of Mn₄Si₇, such as the permittivity, absorptivity, reflectivity and photoconductivity. In addition, the enhancement of the optical properties of Ga doped Mn₄Si₇ seems to be more significant. The results show that the Mn₄Si₇ based materials has great potential and research value in the application of infrared optoelectronic devices.更多还原