BAND ENGINEERING AT INTERFACES - THEORY AND NUMERICAL EXPERIMENTS

Understanding the mechanisms which determine the band offsets and Scho ttky barriers at semiconductor contacts and engineering them for speci fic device applications are important theoretical and technological ch allenges. In this review, we present a theoretical approach to the ban d-line-up problem and discuss its application to prototypical systems. The emphasis is on ab initio computations and on theoretical models d erived from first-principles numerical experiments. An approach based on linear-response-theory concepts allows a general description of the band alignment for various classes of semiconductor contacts and pred icts the effects of various bulk and interfacial perturbations on the band discontinuities.