Computer simulation study on the atomistic and electronic structures of semiconductor heterostructures

Abstract

The atomic and electronic structures of semiconductor heterostructures are investigated by using the tight-binding (TB) electronic theory, taking into account the realistic atomic irregularities, such as steps and misfit dislocations at the interface. Particular attention has been paid to the 1/2〈110〉(001) misfit dislocation of the wide gap II-VI semiconductor heterostructures, like ZnSe/GaAs(001) systems. It is shown that steps at the interface do not produce deep gap states, but they influence significantly the deep states associated with the misfit dislocations. The stability and degradation of II-VI semiconductor heterostructures are discussed in terms of the introduction of the misfit dislocations.