摘要
以FreeStanding条件生长的超晶格原胞为计算模型,运用LCAORecursion方法研究了(GaN)n/(AlN)n(001)应变层超晶格的电子结构.由计算结果分析了GaN/AlN应变层超晶格中Ga,Al和N之间的成键情况及其带隙Eg随超晶格层数n的变化趋势;当超晶格中存在空位时,带隙中将形成缺陷能级.最后分析了在超晶格中引入Mg掺杂后对超晶格电子结构的影响.
The electronic structures of the（GaN）n/（AlN）n strained-layer superlattice under free-standing conditions are calculated with the recursion method. The electronic density of states （DOS） and the atomic valences of different elements are obtained. The results show that the Eg of the SLS is still very large. Mixed bonding exists between the atoms of the SLS. The influence of the layer number（n） to the SLS＇s DOS is discussed. When there is a vacancy in the SLS,defect energy level will form in the Eg. Finally,the situation of the SLS being doped with Mg atoms is discussed.
