Computer simulation study on the atomic structure of semiconductor heterostructures

The atomic and electronic structures of semiconductor heterostructures (including steps, misfit dislocations and interface disorder) are investigated by using the tight-binding (TB) electronic theory. Atomic structures of misfit dislocations both edge type 1/21 1 0(0 0 1) and 60° dislocations in the wide gap II–VI semiconductor heterostructures, like ZnSe/GaAs(0 0 1) systems are calculated by the TB molecular dynamics method. It is shown that the deep gap states associated with the misfit dislocations are influenced quite significantly by the atomistic configurations of the interface. The path probability method is also applied to study the influence of the interface disorder on the electronic properties of the semiconductor heterostructures.