第一性原理研究B掺杂Mn4Si7的电子结构和光学性质

First-principles study of electronic structures and optical properties of B doped Mn4Si7

采用基于密度泛函理论的第一性原理计算方法,对未掺杂及B掺杂Mn4Si7的电子结构和光学性质进行理论计算.研究结果表明,未掺杂Mn4Si7是间接带隙半导体,其禁带宽度为0.786 eV,B掺杂后其禁带宽度下降为0.723 eV.B掺杂Mn4Si7是p型半导体材料.未掺杂Mn4Si7在近红外区的吸收系数达到105 cm-1,B掺杂引起Mn4Si7的折射率、吸收系数、反射系数及光电导率增加.

The electronic structures and optical properties of undoped and B-doped Mn4Si7 were calculated by the first-principles calculation method based on density functional theory.The results show that undoped Mn4Si7 is an indirect band gap semiconductor,and its band gap width is 0.786 eV.The band gap width decreases to 0.723 eV after B doping.B doped Mn4Si7 is a p-type semiconductor material.The absorption coefficient of undoped Mn4Si7 in the near infrared region is 105 cm-1.The refractive index,absorption coefficient,reflection coefficient and photoconductivity of Mn4Si7 increase with B doping.