论文部分内容阅读
基于密度泛函理论框架的第一性原理平面波赝势方法对双轴应变Si/(111)Si1-xGex(x=0.1—0.4)的能带结构进行了研究,结果表明:导带带边六度简并没有消除;应变部分消除了价带带边的简并度;导带带边能量极值k矢位置和极值附近可由电子有效质量描述的能带形状在应变条件下几乎不变;价带极大值附近可由空穴有效质量描述的能带形状随着x有规律地变化.此外,给出的禁带宽度与x的拟合关系同KP理论计算的结果一致,该量化数据对器件研究设计可提供有价值的参考.
The energy band structure of biaxial strained Si / (111) Si1-xGex (x = 0.1-0.4) was studied based on the first principle plane wave pseudopotential method based on the framework of the density functional theory. The results show that the conduction band edge six The degree of degeneracy is not eliminated. The degeneracy of the valence band edge is eliminated by the strain part. The shape of the energy band, which can be described by the electron effective mass near the extreme position and near the extremum of the conduction band edge energy, hardly changes under the strain condition. The shape of the energy band near the maximum of the valence band, which can be described by the effective mass of the hole, varies regularly with x. In addition, the given band gap and the fitting relationship of x are consistent with the KP theoretical calculation, Device research and design can provide valuable reference.