【摘要】 本文用紧束缚方法计算了化合物半导体AlSb、ZnSe和CdTe的能带结构及CdTe的状态密度.计算中采用了每原子四个s-p指数衰减轨道为基函数和经验赝势哈密顿.与Cohen等的精确结果相比较,发现:对AlSb,调整指数衰减常数,可以得到符合较好的导带、价带、带宽和带隙;对ZnSc和CdTe,则得到符合较好的价带和正确的能带图象,但导带的能量误差稍大些.更多还原

【Abstract】 The Tight-Binding method is used to calculate the band structures for compoundsemiconductors AlSb,ZnSe and CdTe and the density of states for CdTe.In this cal-culation,exponentially decaying s-p four states per atom as basis set together with anempirical pseudopotential Hamiltonian were used.It was found that the valence andconduction bands were in agreement with Cohen et al.by adjusting exponential decayconstant for AlSb.A better valence band and a correct band picture were obtained,butthere was less accuracy of energy for conduction bands of ZnSe and CdTe.更多还原