Ab-initio study of doped nanostructures—Mn-doped ultrathin ZnS films

An ab-initio study of the effects of the quantum confinement has been performed for the first time in the ultrathin ZnS films: unpassivated, passivated and the Mn-doped ones. A self-consistent full potential linear muffin tin orbital (FP-LMTO) method has been employed. The studied films have comparatively a large thickness range of 2.7–29.7 Å. The fundamental band gap increases exponentially with decrease in the size of the quantum confinement. The Mn-doped films reveal the localized impurity-induced states within the band gap and also in the conduction band region. The intense optical transitions between the Mn-induced states will appear at about 2.1 eV which is in excellent agreement with the observed peak in the photoluminescence experiments.