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

Abstract

In 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.

Cation exchange doping by transition and non-transition metals: embracing luminescence for band gap tunability in a ZnS lattice

“…110 Fig. 23 displays XRD peaks in the (100), (002), ( 101), ( 110), (103), and (112) planes that correspond to the hexagonal crystal structure. Peak intensity falls as doping concentration increases, demonstrating that doping with Fe degrades the structural quality of ZnS.…”

“…In TM-chalcogenides, a single Fe atom often serves as the doping agent because it narrows the energy level (band gap) to 0 and widens the photoluminescence through thermodynamical changes. 112 In order to explore the structural properties, Zafar and coworkers synthesised ZnS using the iron dopant and coprecipitation approach. FTIR spectra in the 400-800 cm À1 region revealed the precise functional groups related to the vibrational modes of the samples.…”

“…24 The l-dependent photoluminescence of (a) Zn : S and (ii) Fe : ZnS. 112 SEM micrographs in Fig. 26 (a), where nanoparticles of Co show a reduction in agglomeration size with more Co doping.…”

“…In TM-chalcogenides, a single Fe atom often serves as the doping agent because it narrows the energy level (band gap) to 0 and widens the photoluminescence through thermodynamical changes. 112…”