Influence on structural, electronic and optical properties of Fe doped ZnS quantum dot: A density functional theory based study

Abstract

AbstractIn this paper, the tunability of the fluorescence capacity of ZnS quantum dot (QD) after the effective doping of transition metal iron (Fe) have been studied. The structural, electronic, and optical properties have been optimized for pure and Fe doped ZnS QDs by using local density approximation in density functional theory framework. The optimized lattice volumes show a reasonable agreement with previously obtained experimental and theoretical data for both the doped and un‐doped system. As Fe is doped to ZnS, the crystal system transforms from cubic to tetragonal structure with an increased lattice volume compared to the pure system and exhibits a narrow band gap with a negative value. Moreover, the absorption peak is broadened in the ultraviolet to the blue (visible) region and it shows a low intense peak in the infrared region. These results indicate the increase of fluorescence capacity that may be expected to apply for rapid detection of virus‐like as SARS CoV‐2.