Ab initio study of nanostructures - Ultra thin ZnS films

An ab initio study of the effects of quantum confinement has been performed for the first time in ultra thin ZnS films, unpassivated and passivated, by employing a self-consistent full potential linear muffin tin orbital (FP-LMTO) method. The studied films have a comparatively large thickness in the range of 2.7 Å to 29.7 Å. The fundamental band gap increases exponentially with a decrease in the size of the quantum confinement.